CID 138243

4-hydroxy-4-methyl-3-(3-oxobutyl)-valeric acid gamma-lactone

Structural Information

Molecular Formula

C₁₀H₁₆O₃

SMILES

CC(=O)CCC1CC(=O)OC1(C)C

InChI

InChI=1S/C10H16O3/c1-7(11)4-5-8-6-9(12)13-10(8,2)3/h8H,4-6H2,1-3H3

InChIKey

AWQSAIIDOMEEOD-UHFFFAOYSA-N

Compound name

5,5-dimethyl-4-(3-oxobutyl)oxolan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 27510
Patents: 184.10994 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]+	185.117216	137.9
[M+Na]+	207.099158	145.9
[M-H]-	183.102664	142.3
[M+NH4]+	202.143763	160.6
[M+K]+	223.073098	146.2
[M+H-H2O]+	167.107200	134.4
[M+HCOO]-	229.108141	159.1
[M+CH3COO]-	243.123791	182.2
[M+Na-2H]-	205.084606	141.5
[M]+	184.10939142	140.1
[M]-	184.11048858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe