CID 5152425

3-bromo-5-nitrobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

225.93779 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.94507 140.5
[M+Na]+ 248.92701 154.0
[M-H]- 224.93051 145.3
[M+NH4]+ 243.97161 159.3
[M+K]+ 264.90095 139.6
[M+H-H2O]+ 208.93505 137.4
[M+HCOO]- 270.93599 162.4
[M+CH3COO]- 284.95164 192.8
[M+Na-2H]- 246.91246 148.6
[M]+ 225.93724 151.7
[M]- 225.93834 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