CID 13538186

(e)-1,3-dichloro-5-(2-nitrovinyl)benzene

Structural Information

Molecular Formula

C₈H₅Cl₂NO₂

SMILES

C1=C(C=C(C=C1Cl)Cl)/C=C/[N+](=O)[O-]

InChI

InChI=1S/C8H5Cl2NO2/c9-7-3-6(1-2-11(12)13)4-8(10)5-7/h1-5H/b2-1+

InChIKey

BOLSZOCEQQWBMP-OWOJBTEDSA-N

Compound name

1,3-dichloro-5-[(E)-2-nitroethenyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 216.96973 Da
Monoisotopic Mass: 3.4
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]+	217.97701	142.2
[M+Na]+	239.95895	151.5
[M-H]-	215.96245	145.1
[M+NH4]+	235.00355	161.3
[M+K]+	255.93289	142.6
[M+H-H2O]+	199.96699	143.3
[M+HCOO]-	261.96793	158.6
[M+CH3COO]-	275.98358	179.0
[M+Na-2H]-	237.94440	148.4
[M]+	216.96918	143.7
[M]-	216.97028	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe