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: 119
Patents: 225.93779 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	226.94507	141.5
[M+Na]+	248.92701	146.2
[M+NH4]+	243.97161	143.8
[M+K]+	264.90095	144.9
[M-H]-	224.93051	137.1
[M+Na-2H]-	246.91246	143.1
[M]+	225.93724	139.2
[M]-	225.93834	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe