CID 3039900

4,6,7-trichlorophthalide

Structural Information

Molecular Formula

C₈H₃Cl₃O₂

SMILES

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

InChI

InChI=1S/C8H3Cl3O2/c9-4-1-5(10)7(11)6-3(4)2-13-8(6)12/h1H,2H2

InChIKey

DKIOWBHTFNVXJA-UHFFFAOYSA-N

Compound name

4,6,7-trichloro-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 235.91986 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]+	236.92714	144.0
[M+Na]+	258.90908	156.9
[M-H]-	234.91258	148.1
[M+NH4]+	253.95368	165.1
[M+K]+	274.88302	152.0
[M+H-H2O]+	218.91712	141.6
[M+HCOO]-	280.91806	152.2
[M+CH3COO]-	294.93371	157.7
[M+Na-2H]-	256.89453	147.8
[M]+	235.91931	148.6
[M]-	235.92041	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe