CID 493259

2-[(4-bromobenzyl)sulfanyl]-5-methyl-1h-benzimidazole

Structural Information

Molecular Formula
C15H13BrN2S
SMILES
CC1=CC2=C(C=C1)N=C(N2)SCC3=CC=C(C=C3)Br
InChI
InChI=1S/C15H13BrN2S/c1-10-2-7-13-14(8-10)18-15(17-13)19-9-11-3-5-12(16)6-4-11/h2-8H,9H2,1H3,(H,17,18)
InChIKey
RRZOLQBQTZWHJF-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)methylsulfanyl]-6-methyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.9983 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.00558 159.4
[M+Na]+ 354.98752 174.3
[M-H]- 330.99102 167.1
[M+NH4]+ 350.03212 178.3
[M+K]+ 370.96146 160.1
[M+H-H2O]+ 314.99556 159.5
[M+HCOO]- 376.99650 175.0
[M+CH3COO]- 391.01215 173.9
[M+Na-2H]- 352.97297 164.6
[M]+ 331.99775 181.5
[M]- 331.99885 181.5
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

No patent data available for this compound.