CID 18303

Beta-butyrolactone

Structural Information

Molecular Formula

C₄H₆O₂

SMILES

CC1CC(=O)O1

InChI

InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3

InChIKey

GSCLMSFRWBPUSK-UHFFFAOYSA-N

Compound name

4-methyloxetan-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 47
References: 18608
Patents: 86.03678 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]+	87.044056	105.9
[M+Na]+	109.02600	113.5
[M-H]-	85.029504	110.8
[M+NH4]+	104.07060	122.3
[M+K]+	124.99994	118.1
[M+H-H2O]+	69.034040	97.1
[M+HCOO]-	131.03498	128.6
[M+CH3COO]-	145.05063	167.1
[M+Na-2H]-	107.01145	114.8
[M]+	86.036231	115.4
[M]-	86.037329	115.4

Literature stripe

literature stripe

Patent stripe

patents stripe