CID 83478756

Sodium 3-(oxetan-2-yl)propanoate

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

C1COC1CCC(=O)O

InChI

InChI=1S/C6H10O3/c7-6(8)2-1-5-3-4-9-5/h5H,1-4H2,(H,7,8)

InChIKey

KRDFWGCVKLXKPE-UHFFFAOYSA-N

Compound name

3-(oxetan-2-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 130.06299 Da
Monoisotopic Mass: 0.1
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]+	131.070266	121.9
[M+Na]+	153.052208	126.8
[M-H]-	129.055714	124.6
[M+NH4]+	148.096813	135.2
[M+K]+	169.026148	130.9
[M+H-H2O]+	113.060250	112.1
[M+HCOO]-	175.061191	141.5
[M+CH3COO]-	189.076841	172.1
[M+Na-2H]-	151.037656	128.2
[M]+	130.06244142	130.6
[M]-	130.06353858	130.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe