CID 70334

4,5-dichlorophthalic anhydride

Structural Information

Molecular Formula

C₈H₂Cl₂O₃

SMILES

C1=C2C(=CC(=C1Cl)Cl)C(=O)OC2=O

InChI

InChI=1S/C8H2Cl2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h1-2H

InChIKey

ULSOWUBMELTORB-UHFFFAOYSA-N

Compound name

5,6-dichloro-2-benzofuran-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1343
Patents: 215.9381 Da
Monoisotopic Mass: 2.5
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]+	216.94538	137.2
[M+Na]+	238.92732	150.7
[M-H]-	214.93082	143.0
[M+NH4]+	233.97192	159.4
[M+K]+	254.90126	146.6
[M+H-H2O]+	198.93536	134.6
[M+HCOO]-	260.93630	151.6
[M+CH3COO]-	274.95195	183.7
[M+Na-2H]-	236.91277	142.6
[M]+	215.93755	142.9
[M]-	215.93865	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe