CID 5709374

49705-66-0

Structural Information

Molecular Formula

C₁₂H₁₀ClNO₂

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)C/C=C/CCl

InChI

InChI=1S/C12H10ClNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-6H,7-8H2/b4-3+

InChIKey

VSGHWUAHVBTJIU-ONEGZZNKSA-N

Compound name

2-[(E)-4-chlorobut-2-enyl]isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 83
Patents: 235.04001 Da
Monoisotopic Mass: 2.2
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]+	236.04729	149.9
[M+Na]+	258.02923	160.8
[M-H]-	234.03273	153.3
[M+NH4]+	253.07383	170.6
[M+K]+	274.00317	155.0
[M+H-H2O]+	218.03727	144.4
[M+HCOO]-	280.03821	167.7
[M+CH3COO]-	294.05386	188.8
[M+Na-2H]-	256.01468	153.5
[M]+	235.03946	153.2
[M]-	235.04056	153.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe