The experimental CCS data in PubChem currently (5 Nov. 2024) , S61 UJICCSLIB , S79 UACCSCEC Predicted CCS values calculated with CCSbase are available for all but 12 CIDs in PubChemLite, since these could not be parsed with RDKit (the toolkit used in cs3db), despite being compatible with the toolkits used in PubChem (OpenEye) and MetFrag (CDK). Toolkit compatibility has been explored elsewhere recently . Nevertheless, 12 failures out of 389,779 CIDs corresponds to only ~0.003% of the dataset. In contrast, 11,373 (~2.9%) XlogP values are missing from the same file (values cannot be calculated with the XlogP model 43 used by PubChem). The CCSbase model currently in use has been trained on a slightly different set to the public CCSbase website and the numbers integrated in PubChemLite may differ slightly. Since a major motivation to improve the availability of open experimental CCS values was to increase the amount of relevant data for predictive systems such as CCSbase, the pipelines presented in this article have been designed to allow upgrades of the CCSbase model once they are ready. The predicted CCS values in PubChemLite have already been applied in NTS studies .