CID 71337095

4-bromo-5-nitrobenzene-1,2-diamine

Structural Information

Molecular Formula

C₆H₆BrN₃O₂

SMILES

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

InChI

InChI=1S/C6H6BrN3O2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H,8-9H2

InChIKey

XGXKPRVKQPWQOY-UHFFFAOYSA-N

Compound name

4-bromo-5-nitrobenzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 230.96434 Da
Monoisotopic Mass: 1.1
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]+	231.97162	142.4
[M+Na]+	253.95356	144.9
[M+NH4]+	248.99816	146.7
[M+K]+	269.92750	148.2
[M-H]-	229.95706	144.7
[M+Na-2H]-	251.93901	144.8
[M]+	230.96379	142.0
[M]-	230.96489	142.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe