CID 258042

4-bromo-n-methyl-2-nitroaniline

Structural Information

Molecular Formula

C₇H₇BrN₂O₂

SMILES

CNC1=C(C=C(C=C1)Br)[N+](=O)[O-]

InChI

InChI=1S/C7H7BrN2O2/c1-9-6-3-2-5(8)4-7(6)10(11)12/h2-4,9H,1H3

InChIKey

IFTUKVAJYOQKRS-UHFFFAOYSA-N

Compound name

4-bromo-N-methyl-2-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 282
Patents: 229.96909 Da
Monoisotopic Mass: 3.1
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]+	230.97637	142.1
[M+Na]+	252.95831	145.7
[M+NH4]+	248.00291	147.1
[M+K]+	268.93225	148.0
[M-H]-	228.96181	144.4
[M+Na-2H]-	250.94376	145.7
[M]+	229.96854	142.0
[M]-	229.96964	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe