CID 12590274

23107-52-0

Structural Information

Molecular Formula

C₅H₈O₂

SMILES

C1CC(=O)C1CO

InChI

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

InChIKey

SWWZYFVOUUTMPJ-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)cyclobutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 100.05243 Da
Monoisotopic Mass: -0.1
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	114.1
[M+Na]+	123.04165	120.8
[M-H]-	99.045154	116.7
[M+NH4]+	118.08625	130.3
[M+K]+	139.01559	123.2
[M+H-H2O]+	83.049690	105.1
[M+HCOO]-	145.05063	135.7
[M+CH3COO]-	159.06628	167.5
[M+Na-2H]-	121.02710	120.5
[M]+	100.05188	121.5
[M]-	100.05298	121.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe