CID 11064884

827-25-8

Structural Information

Molecular Formula

C₆H₄BrClN₂O₂

SMILES

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

InChI

InChI=1S/C6H4BrClN2O2/c7-4-1-3(8)2-5(6(4)9)10(11)12/h1-2H,9H2

InChIKey

NPCIWMOFULRTDX-UHFFFAOYSA-N

Compound name

2-bromo-4-chloro-6-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 175
Patents: 249.91447 Da
Monoisotopic Mass: 2.9
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]+	250.921746	141.7
[M+Na]+	272.903688	154.4
[M-H]-	248.907194	147.9
[M+NH4]+	267.948293	162.3
[M+K]+	288.877628	137.9
[M+H-H2O]+	232.911730	146.4
[M+HCOO]-	294.912671	161.4
[M+CH3COO]-	308.928321	185.1
[M+Na-2H]-	270.889136	149.4
[M]+	249.91392142	159.7
[M]-	249.91501858	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe