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: 31
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]+	101.059706	115.3
[M+Na]+	123.041648	122.9
[M-H]-	99.045154	118.5
[M+NH4]+	118.086253	133.6
[M+K]+	139.015588	125.3
[M+H-H2O]+	83.049690	107.8
[M+HCOO]-	145.050631	137.0
[M+CH3COO]-	159.066281	167.1
[M+Na-2H]-	121.027096	122.8
[M]+	100.05188142	123.0
[M]-	100.05297858	123.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe