CID 5354182

706-07-0

Structural Information

Molecular Formula

C₈H₆ClNO₂

SMILES

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

InChI

InChI=1S/C8H6ClNO2/c9-8-3-1-7(2-4-8)5-6-10(11)12/h1-6H/b6-5+

InChIKey

GLJATYFHELDGEA-AATRIKPKSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 323
Patents: 183.00871 Da
Monoisotopic Mass: 2.4
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]+	184.01599	135.3
[M+Na]+	205.99793	143.8
[M-H]-	182.00143	139.0
[M+NH4]+	201.04253	155.3
[M+K]+	221.97187	136.1
[M+H-H2O]+	166.00597	135.5
[M+HCOO]-	228.00691	157.0
[M+CH3COO]-	242.02256	173.0
[M+Na-2H]-	203.98338	143.3
[M]+	183.00816	135.5
[M]-	183.00926	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe