CID 25840

2-bromo-4-nitroaniline

Structural Information

Molecular Formula

C₆H₅BrN₂O₂

SMILES

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

InChI

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

InChIKey

CGPPWNTVTNCHDO-UHFFFAOYSA-N

Compound name

2-bromo-4-nitroaniline

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 996
Patents: 215.95345 Da
Monoisotopic Mass: 2.3
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]+	216.960726	135.4
[M+Na]+	238.942668	146.7
[M-H]-	214.946174	141.7
[M+NH4]+	233.987273	156.4
[M+K]+	254.916608	132.0
[M+H-H2O]+	198.950710	139.0
[M+HCOO]-	260.951651	159.6
[M+CH3COO]-	274.967301	180.4
[M+Na-2H]-	236.928116	144.3
[M]+	215.95290142	151.4
[M]-	215.95399858	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe