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: 5187
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]+	231.960386	139.5
[M+Na]+	253.942328	150.8
[M-H]-	229.945834	145.0
[M+NH4]+	248.986933	159.9
[M+K]+	269.916268	136.2
[M+H-H2O]+	213.950370	143.8
[M+HCOO]-	275.951311	161.9
[M+CH3COO]-	289.966961	178.9
[M+Na-2H]-	251.927776	148.3
[M]+	230.95256142	157.1
[M]-	230.95365858	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe