CID 542

Muconolactone

Structural Information

Molecular Formula

C₆H₆O₄

SMILES

C1=CC(=O)OC1CC(=O)O

InChI

InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1-2,4H,3H2,(H,7,8)

InChIKey

HPEKPJGPWNSAAV-UHFFFAOYSA-N

Compound name

2-(5-oxo-2H-furan-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 111
Patents: 142.02661 Da
Monoisotopic Mass: -0.2
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]+	143.03389	124.1
[M+Na]+	165.01583	132.3
[M-H]-	141.01933	127.3
[M+NH4]+	160.06043	145.3
[M+K]+	180.98977	132.8
[M+H-H2O]+	125.02387	119.6
[M+HCOO]-	187.02481	146.7
[M+CH3COO]-	201.04046	168.4
[M+Na-2H]-	163.00128	129.4
[M]+	142.02606	125.0
[M]-	142.02716	125.0

Literature stripe

literature stripe

Patent stripe

patents stripe