CID 2365

Beta-propiolactone

Structural Information

Molecular Formula

C₃H₄O₂

SMILES

C1COC1=O

InChI

InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2

InChIKey

VEZXCJBBBCKRPI-UHFFFAOYSA-N

Compound name

oxetan-2-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 526
References: 56949
Patents: 72.021126 Da
Monoisotopic Mass: -0.2
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]+	73.028402	101.2
[M+Na]+	95.010344	108.4
[M-H]-	71.013850	105.9
[M+NH4]+	90.054949	117.9
[M+K]+	110.98428	113.3
[M+H-H2O]+	55.018386	92.4
[M+HCOO]-	117.01933	124.3
[M+CH3COO]-	131.03498	163.0
[M+Na-2H]-	92.995792	111.4
[M]+	72.020577	110.1
[M]-	72.021675	110.1

Literature stripe

literature stripe

Patent stripe

patents stripe