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]+ 348.101236 180.7
[M+Na]+ 370.083178 193.1
[M-H]- 346.086684 183.8
[M+NH4]+ 365.127783 192.6
[M+K]+ 386.057118 186.3
[M+H-H2O]+ 330.091220 173.6
[M+HCOO]- 392.092161 194.1
[M+CH3COO]- 406.107811 205.0
[M+Na-2H]- 368.068626 182.9
[M]+ 347.09341142 186.7
[M]- 347.09450858 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.