CID 328561

68882-71-3

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

C1CC(=O)C(=C1)CO

InChI

InChI=1S/C6H8O2/c7-4-5-2-1-3-6(5)8/h2,7H,1,3-4H2

InChIKey

DQTFESRTIZHRRO-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)cyclopent-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 43
Patents: 112.05243 Da
Monoisotopic Mass: 0.2
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]+	113.05971	119.6
[M+Na]+	135.04165	128.0
[M-H]-	111.04515	122.2
[M+NH4]+	130.08625	143.6
[M+K]+	151.01559	126.7
[M+H-H2O]+	95.049690	115.3
[M+HCOO]-	157.05063	143.6
[M+CH3COO]-	171.06628	164.3
[M+Na-2H]-	133.02710	125.1
[M]+	112.05188	118.3
[M]-	112.05298	118.3

Literature stripe

literature stripe

Patent stripe

patents stripe