CID 194109

60551-20-4

Structural Information

Molecular Formula

C₆H₈O₄

SMILES

C1CC(=O)OC1CC(=O)O

InChI

InChI=1S/C6H8O4/c7-5(8)3-4-1-2-6(9)10-4/h4H,1-3H2,(H,7,8)

InChIKey

BWEICTHJUIJQPH-UHFFFAOYSA-N

Compound name

2-(5-oxooxolan-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 133
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	126.1
[M+Na]+	167.031468	133.3
[M-H]-	143.034974	128.9
[M+NH4]+	162.076073	147.1
[M+K]+	183.005408	133.9
[M+H-H2O]+	127.039510	121.7
[M+HCOO]-	189.040451	147.2
[M+CH3COO]-	203.056101	168.8
[M+Na-2H]-	165.016916	130.4
[M]+	144.04170142	125.5
[M]-	144.04279858	125.5

Literature stripe

literature stripe

Patent stripe

patents stripe