CID 24212891

7104-54-3

Structural Information

Molecular Formula
C13H8BrN3O2
SMILES
C1=CC(=CC=C1N2C=NC3=C2C=CC(=C3)[N+](=O)[O-])Br
InChI
InChI=1S/C13H8BrN3O2/c14-9-1-3-10(4-2-9)16-8-15-12-7-11(17(18)19)5-6-13(12)16/h1-8H
InChIKey
QHNATHYYHYCSIF-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-5-nitrobenzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.97998 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.98726 162.3
[M+Na]+ 339.96920 174.9
[M-H]- 315.97270 171.0
[M+NH4]+ 335.01380 180.0
[M+K]+ 355.94314 159.3
[M+H-H2O]+ 299.97724 164.6
[M+HCOO]- 361.97818 184.8
[M+CH3COO]- 375.99383 196.2
[M+Na-2H]- 337.95465 172.1
[M]+ 316.97943 182.0
[M]- 316.98053 182.0
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.