CID 23555

Bromonitrostyrene

Structural Information

Molecular Formula

C₈H₆BrNO₂

SMILES

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

InChI

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

InChIKey

SKDNDVDHYMEGNJ-UHFFFAOYSA-N

Compound name

(2-bromo-2-nitroethenyl)benzene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2
References: 1934
Patents: 226.95819 Da
Monoisotopic Mass: 3.0
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]+	227.965466	141.5
[M+Na]+	249.947408	151.5
[M-H]-	225.950914	147.7
[M+NH4]+	244.992013	162.2
[M+K]+	265.921348	137.0
[M+H-H2O]+	209.955450	145.6
[M+HCOO]-	271.956391	164.2
[M+CH3COO]-	285.972041	179.6
[M+Na-2H]-	247.932856	150.2
[M]+	226.95764142	158.0
[M]-	226.95873858	158.0

Literature stripe

literature stripe

Patent stripe

patents stripe