CID 4679

Pantoprazole

Structural Information

Molecular Formula
C16H15F2N3O4S
SMILES
COC1=C(C(=NC=C1)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
InChI
InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
InChIKey
IQPSEEYGBUAQFF-UHFFFAOYSA-N
Compound name
6-(difluoromethoxy)-2-[(3,4-dimethoxy-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

2022
References

45498
Patents

383.07513 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.08241 181.6
[M+Na]+ 406.06435 192.1
[M-H]- 382.06785 182.7
[M+NH4]+ 401.10895 192.1
[M+K]+ 422.03829 186.9
[M+H-H2O]+ 366.07239 171.5
[M+HCOO]- 428.07333 193.7
[M+CH3COO]- 442.08898 213.7
[M+Na-2H]- 404.04980 181.2
[M]+ 383.07458 187.8
[M]- 383.07568 187.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.