CID 9951196

4-demethyl pantoprazole

Structural Information

Molecular Formula
C15H13F2N3O4S
SMILES
COC1=C(NC=CC1=O)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC(F)F
InChI
InChI=1S/C15H13F2N3O4S/c1-23-13-11(18-5-4-12(13)21)7-25(22)15-19-9-3-2-8(24-14(16)17)6-10(9)20-15/h2-6,14H,7H2,1H3,(H,18,21)(H,19,20)
InChIKey
LVQDPJBMSVUBTN-UHFFFAOYSA-N
Compound name
2-[[6-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfinylmethyl]-3-methoxy-1H-pyridin-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

9
Patents

369.05948 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.066756 176.8
[M+Na]+ 392.048698 187.5
[M-H]- 368.052204 176.7
[M+NH4]+ 387.093303 187.2
[M+K]+ 408.022638 181.2
[M+H-H2O]+ 352.056740 167.3
[M+HCOO]- 414.057681 187.9
[M+CH3COO]- 428.073331 208.0
[M+Na-2H]- 390.034146 176.5
[M]+ 369.05893142 180.2
[M]- 369.06002858 180.2
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