CID 54758977

1416271-19-6

Structural Information

Molecular Formula

C₅H₈O₃

SMILES

C1C(CO1)CC(=O)O

InChI

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

InChIKey

FSJPCGQVHNWRGI-UHFFFAOYSA-N

Compound name

2-(oxetan-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 124
Patents: 116.04734 Da
Monoisotopic Mass: -0.4
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]+	117.05462	117.1
[M+Na]+	139.03656	122.4
[M-H]-	115.04006	120.0
[M+NH4]+	134.08116	131.0
[M+K]+	155.01050	126.8
[M+H-H2O]+	99.044600	107.5
[M+HCOO]-	161.04554	137.1
[M+CH3COO]-	175.06119	169.1
[M+Na-2H]-	137.02201	124.0
[M]+	116.04679	125.4
[M]-	116.04789	125.4

Literature stripe

literature stripe

Patent stripe

patents stripe