CID 13044

772-33-8

Structural Information

Molecular Formula

C₇H₆BrNO₃

SMILES

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

InChI

InChI=1S/C7H6BrNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2

InChIKey

KFDPCYZHENQOBV-UHFFFAOYSA-N

Compound name

2-(bromomethyl)-4-nitrophenol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 67
References: 5697
Patents: 230.95311 Da
Monoisotopic Mass: 1.8
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]+	231.96039	141.5
[M+Na]+	253.94233	145.3
[M+NH4]+	248.98693	146.1
[M+K]+	269.91627	147.9
[M-H]-	229.94583	142.7
[M+Na-2H]-	251.92778	144.4
[M]+	230.95256	141.1
[M]-	230.95366	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe