CID 5369313

3156-34-1

Structural Information

Molecular Formula

C₈H₆ClNO₂

SMILES

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

InChI

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

InChIKey

QHKJTRDWAZGBLR-AATRIKPKSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 116
Patents: 183.00871 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]+	184.01599	133.1
[M+Na]+	205.99793	148.1
[M+NH4]+	201.04253	142.3
[M+K]+	221.97187	143.0
[M-H]-	182.00143	136.8
[M+Na-2H]-	203.98338	140.7
[M]+	183.00816	136.5
[M]-	183.00926	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe