CID 9543301

3,5-dichloro-2-methylmuconolactone

Structural Information

Molecular Formula

C₇H₆Cl₂O₄

SMILES

CC1=C(C(OC1=O)C(C(=O)O)Cl)Cl

InChI

InChI=1S/C7H6Cl2O4/c1-2-3(8)5(13-7(2)12)4(9)6(10)11/h4-5H,1H3,(H,10,11)

InChIKey

LQQCBKRSWIGKFK-UHFFFAOYSA-N

Compound name

2-chloro-2-(3-chloro-4-methyl-5-oxo-2H-furan-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 0
Patents: 223.96431 Da
Monoisotopic Mass: 1.2
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]+	224.971586	139.8
[M+Na]+	246.953528	150.2
[M-H]-	222.957034	143.1
[M+NH4]+	241.998133	159.5
[M+K]+	262.927468	147.3
[M+H-H2O]+	206.961570	137.6
[M+HCOO]-	268.962511	151.5
[M+CH3COO]-	282.978161	183.5
[M+Na-2H]-	244.938976	141.0
[M]+	223.96376142	144.1
[M]-	223.96485858	144.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.