CID 71749232

4-hydroxy omeprazole sulfone

Structural Information

Molecular Formula
C16H17N3O4S
SMILES
CC1=CNC(=C(C1=O)C)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC
InChI
InChI=1S/C16H17N3O4S/c1-9-7-17-14(10(2)15(9)20)8-24(21,22)16-18-12-5-4-11(23-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
HWHFLYQGCHSJID-UHFFFAOYSA-N
Compound name
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfonylmethyl]-3,5-dimethyl-1H-pyridin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

347.09396 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10124 180.7
[M+Na]+ 370.08318 193.1
[M-H]- 346.08668 183.8
[M+NH4]+ 365.12778 192.6
[M+K]+ 386.05712 186.3
[M+H-H2O]+ 330.09122 173.6
[M+HCOO]- 392.09216 194.1
[M+CH3COO]- 406.10781 205.0
[M+Na-2H]- 368.06863 182.9
[M]+ 347.09341 186.7
[M]- 347.09451 186.7
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.