CID 16059

Pivalolactone

Structural Information

Molecular Formula

C₅H₈O₂

SMILES

CC1(COC1=O)C

InChI

InChI=1S/C5H8O2/c1-5(2)3-7-4(5)6/h3H2,1-2H3

InChIKey

ULKFLOVGORAZDI-UHFFFAOYSA-N

Compound name

3,3-dimethyloxetan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 7841
Patents: 100.05243 Da
Monoisotopic Mass: 0.8
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]+	101.05971	115.5
[M+Na]+	123.04165	122.9
[M+NH4]+	118.08625	121.7
[M+K]+	139.01559	118.6
[M-H]-	99.045154	115.2
[M+Na-2H]-	121.02710	119.7
[M]+	100.05188	115.4
[M]-	100.05298	115.4

Literature stripe

literature stripe

Patent stripe

patents stripe