CID 12347357

64646-09-9

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

C1CC(=O)CC1CO

InChI

InChI=1S/C6H10O2/c7-4-5-1-2-6(8)3-5/h5,7H,1-4H2

InChIKey

ZUDJASYMJNCZKF-UHFFFAOYSA-N

Compound name

3-(hydroxymethyl)cyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 87
Patents: 114.06808 Da
Monoisotopic Mass: -0.4
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]+	115.07536	121.9
[M+Na]+	137.05730	129.1
[M-H]-	113.06080	124.0
[M+NH4]+	132.10190	145.6
[M+K]+	153.03124	128.1
[M+H-H2O]+	97.065340	117.5
[M+HCOO]-	159.06628	144.3
[M+CH3COO]-	173.08193	164.7
[M+Na-2H]-	135.04275	126.3
[M]+	114.06753	119.1
[M]-	114.06863	119.1

Literature stripe

literature stripe

Patent stripe

patents stripe