CID 3040300

4-chlorophthalide

Structural Information

Molecular Formula

SMILES

C1C2=C(C=CC=C2Cl)C(=O)O1

InChI

InChI=1S/C8H5ClO2/c9-7-3-1-2-5-6(7)4-11-8(5)10/h1-3H,4H2

InChIKey

PLBDNGRGWFOSCH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 90
Patents: 167.9978 Da
Monoisotopic Mass: 2.0
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]+	169.00508	127.3
[M+Na]+	190.98702	141.7
[M+NH4]+	186.03162	137.5
[M+K]+	206.96096	136.7
[M-H]-	166.99052	131.1
[M+Na-2H]-	188.97247	133.4
[M]+	167.99725	130.8
[M]-	167.99835	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe