CID 6427076

Wine lactone

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CC1C2CCC(=CC2OC1=O)C

InChI

InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3

InChIKey

NQWBFQXRASPNLB-UHFFFAOYSA-N

Compound name

3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 446
Patents: 166.09938 Da
Monoisotopic Mass: 1.7
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]+	167.10666	134.0
[M+Na]+	189.08860	145.6
[M+NH4]+	184.13320	143.5
[M+K]+	205.06254	141.6
[M-H]-	165.09210	137.3
[M+Na-2H]-	187.07405	137.3
[M]+	166.09883	136.5
[M]-	166.09993	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe