CID 195546

Pantoprazole sulfone

Structural Information

Molecular Formula
C16H15F2N3O5S
SMILES
COC1=C(C(=NC=C1)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F)OC
InChI
InChI=1S/C16H15F2N3O5S/c1-24-13-5-6-19-12(14(13)25-2)8-27(22,23)16-20-10-4-3-9(26-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
InChIKey
FCJYMBZQIJDMMM-UHFFFAOYSA-N
Compound name
6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfonyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

2
References

62
Patents

399.07004 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.07732 186.8
[M+Na]+ 422.05926 197.7
[M-H]- 398.06276 188.1
[M+NH4]+ 417.10386 196.6
[M+K]+ 438.03320 192.7
[M+H-H2O]+ 382.06730 177.0
[M+HCOO]- 444.06824 198.6
[M+CH3COO]- 458.08389 214.8
[M+Na-2H]- 420.04471 188.5
[M]+ 399.06949 193.6
[M]- 399.07059 193.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe