CID 95469

3-chlorophthalide

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(OC2=O)Cl

InChI

InChI=1S/C8H5ClO2/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,7H

InChIKey

GHZPDRVHYHFILK-UHFFFAOYSA-N

Compound name

3-chloro-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 529
Patents: 167.9978 Da
Monoisotopic Mass: 1.7
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]+	169.005076	128.8
[M+Na]+	190.987018	140.1
[M-H]-	166.990524	134.6
[M+NH4]+	186.031623	152.1
[M+K]+	206.960958	137.4
[M+H-H2O]+	150.995060	125.1
[M+HCOO]-	212.996001	148.0
[M+CH3COO]-	227.011651	175.3
[M+Na-2H]-	188.972466	136.3
[M]+	167.99725142	132.0
[M]-	167.99834858	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe