CID 54055259

103876-98-8

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
CC1=CNC(=C(C1=O)C)CSC2=NC3=C(N2)C=C(C=C3)OC
InChI
InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)20)8-22-16-18-12-5-4-11(21-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
LVUFHVGKGMRSQW-UHFFFAOYSA-N
Compound name
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-1H-pyridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

315.10416 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.111436 172.2
[M+Na]+ 338.093378 184.6
[M-H]- 314.096884 175.0
[M+NH4]+ 333.137983 185.8
[M+K]+ 354.067318 177.0
[M+H-H2O]+ 298.101420 164.7
[M+HCOO]- 360.102361 186.6
[M+CH3COO]- 374.118011 183.3
[M+Na-2H]- 336.078826 173.1
[M]+ 315.10361142 177.4
[M]- 315.10470858 177.4
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