CID 9840523

301669-82-9

Structural Information

Molecular Formula
C16H17N3O3S
SMILES
CC1=CNC(=C(C1=O)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
InChI
InChI=1S/C16H17N3O3S/c1-9-7-17-14(10(2)15(9)20)8-23(21)16-18-12-5-4-11(22-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
VSOAYQZFYNZNKR-UHFFFAOYSA-N
Compound name
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-3,5-dimethyl-1H-pyridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

331.09906 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.106336 175.1
[M+Na]+ 354.088278 187.0
[M-H]- 330.091784 178.0
[M+NH4]+ 349.132883 187.8
[M+K]+ 370.062218 180.1
[M+H-H2O]+ 314.096320 167.7
[M+HCOO]- 376.097261 188.8
[M+CH3COO]- 390.112911 185.9
[M+Na-2H]- 352.073726 175.2
[M]+ 331.09851142 180.4
[M]- 331.09960858 180.4
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