CID 612299

4-bromo-3-nitroaniline

Structural Information

Molecular Formula

C₆H₅BrN₂O₂

SMILES

C1=CC(=C(C=C1N)[N+](=O)[O-])Br

InChI

InChI=1S/C6H5BrN2O2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H,8H2

InChIKey

PITHQPMZWKZGRZ-UHFFFAOYSA-N

Compound name

4-bromo-3-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 267
Patents: 215.95345 Da
Monoisotopic Mass: 1.4
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]+	216.96073	135.4
[M+Na]+	238.94267	146.7
[M-H]-	214.94617	141.7
[M+NH4]+	233.98727	156.4
[M+K]+	254.91661	132.0
[M+H-H2O]+	198.95071	139.0
[M+HCOO]-	260.95165	159.6
[M+CH3COO]-	274.96730	180.4
[M+Na-2H]-	236.92812	144.3
[M]+	215.95290	151.4
[M]-	215.95400	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe