CID 45480375

3-(hydroxymethyl)cyclobutanone

Structural Information

Molecular Formula

C₅H₈O₂

SMILES

C1C(CC1=O)CO

InChI

InChI=1S/C5H8O2/c6-3-4-1-5(7)2-4/h4,6H,1-3H2

InChIKey

NPBDXRSQLIOUGJ-UHFFFAOYSA-N

Compound name

3-(hydroxymethyl)cyclobutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 145
Patents: 100.05243 Da
Monoisotopic Mass: -0.7
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	117.1
[M+Na]+	123.04165	123.4
[M+NH4]+	118.08625	121.6
[M+K]+	139.01559	120.6
[M-H]-	99.045154	114.9
[M+Na-2H]-	121.02710	119.4
[M]+	100.05188	116.0
[M]-	100.05298	116.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe