CID 493261

5-methyl-2-((4-methylbenzyl)thio)-1h-benzo[d]imidazole

Structural Information

Molecular Formula
C16H16N2S
SMILES
CC1=CC=C(C=C1)CSC2=NC3=C(N2)C=C(C=C3)C
InChI
InChI=1S/C16H16N2S/c1-11-3-6-13(7-4-11)10-19-16-17-14-8-5-12(2)9-15(14)18-16/h3-9H,10H2,1-2H3,(H,17,18)
InChIKey
QKCJOAOPYIEEGM-UHFFFAOYSA-N
Compound name
6-methyl-2-[(4-methylphenyl)methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

268.10342 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11070 160.0
[M+Na]+ 291.09264 171.6
[M-H]- 267.09614 164.9
[M+NH4]+ 286.13724 177.5
[M+K]+ 307.06658 164.5
[M+H-H2O]+ 251.10068 152.8
[M+HCOO]- 313.10162 177.0
[M+CH3COO]- 327.11727 172.5
[M+Na-2H]- 289.07809 162.8
[M]+ 268.10287 163.8
[M]- 268.10397 163.8
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