CID 594931

42152-99-8

Structural Information

Molecular Formula

C₁₂H₁₂ClNO₂

SMILES

C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCl

InChI

InChI=1S/C12H12ClNO2/c13-7-3-4-8-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,7-8H2

InChIKey

WUXVKQNZTXLHLL-UHFFFAOYSA-N

Compound name

2-(4-chlorobutyl)isoindole-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 237.05565 Da
Monoisotopic Mass: 2.8
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]+	238.06293	150.8
[M+Na]+	260.04487	161.3
[M-H]-	236.04837	154.0
[M+NH4]+	255.08947	171.4
[M+K]+	276.01881	156.1
[M+H-H2O]+	220.05291	145.2
[M+HCOO]-	282.05385	168.4
[M+CH3COO]-	296.06950	190.3
[M+Na-2H]-	258.03032	154.4
[M]+	237.05510	154.9
[M]-	237.05620	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe