CID 688204

5153-71-9

Structural Information

Molecular Formula

C₈H₆BrNO₂

SMILES

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

InChI

InChI=1S/C8H6BrNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-6H/b6-5+

InChIKey

LSGVHLGCJIBLMB-AATRIKPKSA-N

Compound name

1-bromo-4-[(E)-2-nitroethenyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 157
Patents: 226.95819 Da
Monoisotopic Mass: 2.5
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]+	227.96547	141.2
[M+Na]+	249.94741	145.5
[M+NH4]+	244.99201	146.2
[M+K]+	265.92135	147.0
[M-H]-	225.95091	143.0
[M+Na-2H]-	247.93286	145.0
[M]+	226.95764	141.1
[M]-	226.95874	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe