CID 55303439

855427-61-1

Structural Information

Molecular Formula

C₆H₈O₄

SMILES

CC1(CC(=O)OC1)C(=O)O

InChI

InChI=1S/C6H8O4/c1-6(5(8)9)2-4(7)10-3-6/h2-3H2,1H3,(H,8,9)

InChIKey

XEDYMEFSLUXXCA-UHFFFAOYSA-N

Compound name

3-methyl-5-oxooxolane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 144.04225 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]+	145.049526	124.6
[M+Na]+	167.031468	132.7
[M-H]-	143.034974	127.8
[M+NH4]+	162.076073	147.7
[M+K]+	183.005408	133.6
[M+H-H2O]+	127.039510	121.4
[M+HCOO]-	189.040451	145.8
[M+CH3COO]-	203.056101	168.4
[M+Na-2H]-	165.016916	130.4
[M]+	144.04170142	124.4
[M]-	144.04279858	124.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.