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
2
Annotation Hits

0
References

6
Patents

369.05948 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.06676 178.9
[M+Na]+ 392.04870 189.4
[M+NH4]+ 387.09330 182.5
[M+K]+ 408.02264 185.1
[M-H]- 368.05220 176.3
[M+Na-2H]- 390.03415 182.1
[M]+ 369.05893 179.6
[M]- 369.06003 179.6
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

patents stripe