CID 3040338

4,7-dichlorophthalide

Structural Information

Molecular Formula

C₈H₄Cl₂O₂

SMILES

C1C2=C(C=CC(=C2C(=O)O1)Cl)Cl

InChI

InChI=1S/C8H4Cl2O2/c9-5-1-2-6(10)7-4(5)3-12-8(7)11/h1-2H,3H2

InChIKey

LDBXTSFDQDITDX-UHFFFAOYSA-N

Compound name

4,7-dichloro-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 201.95883 Da
Monoisotopic Mass: 2.6
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]+	202.96611	136.3
[M+Na]+	224.94805	148.7
[M-H]-	200.95155	141.5
[M+NH4]+	219.99265	158.8
[M+K]+	240.92199	144.5
[M+H-H2O]+	184.95609	133.3
[M+HCOO]-	246.95703	150.2
[M+CH3COO]-	260.97268	151.1
[M+Na-2H]-	222.93350	142.1
[M]+	201.95828	140.7
[M]-	201.95938	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe