CID 1609

3,4-dichloroisocoumarin

Structural Information

Molecular Formula

C₉H₄Cl₂O₂

SMILES

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

InChI

InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H

InChIKey

SUGXUUGGLDCZKB-UHFFFAOYSA-N

Compound name

3,4-dichloroisochromen-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 152
References: 2108
Patents: 213.95883 Da
Monoisotopic Mass: 3.1
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]+	214.96611	135.2
[M+Na]+	236.94805	153.2
[M+NH4]+	231.99265	145.7
[M+K]+	252.92199	144.8
[M-H]-	212.95155	140.0
[M+Na-2H]-	234.93350	143.6
[M]+	213.95828	140.0
[M]-	213.95938	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe