CID 14084412

13281-16-8

Structural Information

Molecular Formula

C₆H₈O₄

SMILES

C1COC(=O)C1CC(=O)O

InChI

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

InChIKey

OQAOJHDQOKLLKC-UHFFFAOYSA-N

Compound name

2-(2-oxooxolan-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
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]+	145.04953	126.1
[M+Na]+	167.03147	133.3
[M-H]-	143.03497	128.9
[M+NH4]+	162.07607	147.1
[M+K]+	183.00541	133.9
[M+H-H2O]+	127.03951	121.7
[M+HCOO]-	189.04045	147.2
[M+CH3COO]-	203.05610	168.8
[M+Na-2H]-	165.01692	130.4
[M]+	144.04170	125.5
[M]-	144.04280	125.5

Literature stripe

literature stripe

Patent stripe

patents stripe