CID 5383480

155988-33-3

Structural Information

Molecular Formula

C₈H₆BrNO₂

SMILES

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

InChI

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

InChIKey

QKFDNZXJABSGIO-AATRIKPKSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 56
Patents: 226.95819 Da
Monoisotopic Mass: 2.9
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	140.6
[M+Na]+	249.94741	151.7
[M-H]-	225.95091	147.1
[M+NH4]+	244.99201	161.7
[M+K]+	265.92135	136.8
[M+H-H2O]+	209.95545	144.9
[M+HCOO]-	271.95639	164.2
[M+CH3COO]-	285.97204	179.9
[M+Na-2H]-	247.93286	149.9
[M]+	226.95764	158.1
[M]-	226.95874	158.1

Literature stripe

literature stripe

Patent stripe

patents stripe