CID 9948797

73590-60-0

Structural Information

Molecular Formula
C16H17N3O2S
SMILES
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=CC=CC=C3N2
InChI
InChI=1S/C16H17N3O2S/c1-10-8-17-14(11(2)15(10)21-3)9-22(20)16-18-12-6-4-5-7-13(12)19-16/h4-8H,9H2,1-3H3,(H,18,19)
InChIKey
JDVPIZHFGBVEBT-UHFFFAOYSA-N
Compound name
2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

127
Patents

315.10416 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11144 171.8
[M+Na]+ 338.09338 183.4
[M-H]- 314.09688 175.7
[M+NH4]+ 333.13798 185.8
[M+K]+ 354.06732 177.3
[M+H-H2O]+ 298.10142 163.9
[M+HCOO]- 360.10236 186.7
[M+CH3COO]- 374.11801 183.2
[M+Na-2H]- 336.07883 172.9
[M]+ 315.10361 177.8
[M]- 315.10471 177.8
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