CID 5372259

18984-16-2

Structural Information

Molecular Formula

C₈H₅Cl₂NO₂

SMILES

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

InChI

InChI=1S/C8H5Cl2NO2/c9-7-2-1-6(5-8(7)10)3-4-11(12)13/h1-5H/b4-3+

InChIKey

XHGCFWXSHIHYFH-ONEGZZNKSA-N

Compound name

1,2-dichloro-4-[(E)-2-nitroethenyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 98
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	139.0
[M+Na]+	239.95895	154.8
[M+NH4]+	235.00355	148.2
[M+K]+	255.93289	149.1
[M-H]-	215.96245	142.6
[M+Na-2H]-	237.94440	146.4
[M]+	216.96918	142.8
[M]-	216.97028	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe