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 165.0
[M+Na]+ 339.96920 171.4
[M+NH4]+ 335.01380 169.8
[M+K]+ 355.94314 173.5
[M-H]- 315.97270 168.2
[M+Na-2H]- 337.95465 170.0
[M]+ 316.97943 165.7
[M]- 316.98053 165.7
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.