CID 292535

4-bromo-2-nitrobenzonitrile

Structural Information

Molecular Formula
C7H3BrN2O2
SMILES
C1=CC(=C(C=C1Br)[N+](=O)[O-])C#N
InChI
InChI=1S/C7H3BrN2O2/c8-6-2-1-5(4-9)7(3-6)10(11)12/h1-3H
InChIKey
IOBYLOUUUJPZEO-UHFFFAOYSA-N
Compound name
4-bromo-2-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

76
Patents

225.93779 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.945066 140.5
[M+Na]+ 248.927008 154.0
[M-H]- 224.930514 145.3
[M+NH4]+ 243.971613 159.3
[M+K]+ 264.900948 139.6
[M+H-H2O]+ 208.935050 137.4
[M+HCOO]- 270.935991 162.4
[M+CH3COO]- 284.951641 192.8
[M+Na-2H]- 246.912456 148.6
[M]+ 225.93724142 151.7
[M]- 225.93833858 151.7
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

patents stripe