CID 12142

1331-28-8

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C=CCl

InChI

InChI=1S/C8H7Cl/c9-7-6-8-4-2-1-3-5-8/h1-7H

InChIKey

SBYMUDUGTIKLCR-UHFFFAOYSA-N

Compound name

2-chloroethenylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 113047
Patents: 138.02362 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]+	139.030896	124.0
[M+Na]+	161.012838	133.1
[M-H]-	137.016344	127.6
[M+NH4]+	156.057443	146.7
[M+K]+	176.986778	128.9
[M+H-H2O]+	121.020880	119.8
[M+HCOO]-	183.021821	144.6
[M+CH3COO]-	197.037471	170.8
[M+Na-2H]-	158.998286	132.6
[M]+	138.02307142	124.8
[M]-	138.02416858	124.8

Literature stripe

literature stripe

Patent stripe

patents stripe