CID 741427

2-[(3-bromophenyl)methylsulfanyl]-1h-benzimidazole

Structural Information

Molecular Formula
C14H11BrN2S
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC3=CC(=CC=C3)Br
InChI
InChI=1S/C14H11BrN2S/c15-11-5-3-4-10(8-11)9-18-14-16-12-6-1-2-7-13(12)17-14/h1-8H,9H2,(H,16,17)
InChIKey
BWFQMKUEJVFJEJ-UHFFFAOYSA-N
Compound name
2-[(3-bromophenyl)methylsulfanyl]-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.98264 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.98992 154.7
[M+Na]+ 340.97186 169.3
[M-H]- 316.97536 162.2
[M+NH4]+ 336.01646 173.9
[M+K]+ 356.94580 155.4
[M+H-H2O]+ 300.97990 154.9
[M+HCOO]- 362.98084 170.7
[M+CH3COO]- 376.99649 169.4
[M+Na-2H]- 338.95731 161.1
[M]+ 317.98209 176.1
[M]- 317.98319 176.1
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.