CID 104

5-oxo-4,5-dihydro-2-furylacetic acid

Structural Information

Molecular Formula

C₆H₆O₄

SMILES

C1C=C(OC1=O)CC(=O)O

InChI

InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)

InChIKey

ZPEHSARSWGDCEX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 42
Patents: 142.02661 Da
Monoisotopic Mass: -0.3
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	126.0
[M+Na]+	165.01583	135.6
[M+NH4]+	160.06043	132.9
[M+K]+	180.98977	134.3
[M-H]-	141.01933	126.4
[M+Na-2H]-	163.00128	128.9
[M]+	142.02606	127.1
[M]-	142.02716	127.1

Literature stripe

literature stripe

Patent stripe

patents stripe