CID 137549901

3-hydroxy-3-methyl-cyclobutanone

Structural Information

Molecular Formula

C₅H₈O₂

SMILES

CC1(CC(=O)C1)O

InChI

InChI=1S/C5H8O2/c1-5(7)2-4(6)3-5/h7H,2-3H2,1H3

InChIKey

RMPZXVXUDJLPPQ-UHFFFAOYSA-N

Compound name

3-hydroxy-3-methylcyclobutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
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	117.8
[M+Na]+	123.04165	124.2
[M+NH4]+	118.08625	123.6
[M+K]+	139.01559	119.8
[M-H]-	99.045154	115.6
[M+Na-2H]-	121.02710	121.6
[M]+	100.05188	116.9
[M]-	100.05298	116.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe