CID 493262

449813-27-8

Structural Information

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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.