CID 12867136

2-bromo-5-nitrophenol

Structural Information

Molecular Formula

C₆H₄BrNO₃

SMILES

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

InChI

InChI=1S/C6H4BrNO3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H

InChIKey

KNJNITQHVLIWBN-UHFFFAOYSA-N

Compound name

2-bromo-5-nitrophenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 444
Patents: 216.93745 Da
Monoisotopic Mass: 2.7
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]+	217.94473	134.7
[M+Na]+	239.92667	146.4
[M-H]-	215.93017	140.4
[M+NH4]+	234.97127	155.6
[M+K]+	255.90061	132.0
[M+H-H2O]+	199.93471	139.2
[M+HCOO]-	261.93565	157.4
[M+CH3COO]-	275.95130	176.1
[M+Na-2H]-	237.91212	144.0
[M]+	216.93690	152.0
[M]-	216.93800	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe