CID 685040

321680-96-0

Structural Information

Molecular Formula
C15H14N2OS
SMILES
COC1=CC=C(C=C1)CSC2=NC3=CC=CC=C3N2
InChI
InChI=1S/C15H14N2OS/c1-18-12-8-6-11(7-9-12)10-19-15-16-13-4-2-3-5-14(13)17-15/h2-9H,10H2,1H3,(H,16,17)
InChIKey
SFNVMKKUISRNFE-UHFFFAOYSA-N
Compound name
2-[(4-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

18
Patents

270.08267 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08995 158.8
[M+Na]+ 293.07189 169.7
[M-H]- 269.07539 163.5
[M+NH4]+ 288.11649 175.8
[M+K]+ 309.04583 163.4
[M+H-H2O]+ 253.07993 151.4
[M+HCOO]- 315.08087 176.3
[M+CH3COO]- 329.09652 171.2
[M+Na-2H]- 291.05734 162.9
[M]+ 270.08212 163.2
[M]- 270.08322 163.2
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