CID 11834877

3-bromo-4-nitroaniline

Structural Information

Molecular Formula

C₆H₅BrN₂O₂

SMILES

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

InChI

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

InChIKey

RLAIFIDRVAAEBW-UHFFFAOYSA-N

Compound name

3-bromo-4-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
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	137.8
[M+Na]+	238.94267	141.4
[M+NH4]+	233.98727	142.7
[M+K]+	254.91661	144.0
[M-H]-	214.94617	140.0
[M+Na-2H]-	236.92812	141.2
[M]+	215.95290	137.6
[M]-	215.95400	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe