CID 4661317

Oxolane-3-carboxylic acid

Structural Information

Molecular Formula

C₅H₈O₃

SMILES

C1COCC1C(=O)O

InChI

InChI=1S/C5H8O3/c6-5(7)4-1-2-8-3-4/h4H,1-3H2,(H,6,7)

InChIKey

BOTREHHXSQGWTR-UHFFFAOYSA-N

Compound name

oxolane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3147
Patents: 116.04734 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]+	117.054616	120.8
[M+Na]+	139.036558	127.3
[M-H]-	115.040064	123.5
[M+NH4]+	134.081163	142.8
[M+K]+	155.010498	128.3
[M+H-H2O]+	99.044600	116.4
[M+HCOO]-	161.045541	141.9
[M+CH3COO]-	175.061191	163.3
[M+Na-2H]-	137.022006	126.2
[M]+	116.04679142	118.7
[M]-	116.04788858	118.7

Literature stripe

literature stripe

Patent stripe

patents stripe