CID 131751904

Marmelolactone a

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CC1CC(OC1=O)/C=C\C(=C)C

InChI

InChI=1S/C10H14O2/c1-7(2)4-5-9-6-8(3)10(11)12-9/h4-5,8-9H,1,6H2,2-3H3/b5-4-

InChIKey

VOJBXZDIFIJUKD-PLNGDYQASA-N

Compound name

3-methyl-5-[(1Z)-3-methylbuta-1,3-dienyl]oxolan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 166.09938 Da
Monoisotopic Mass: 2.7
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	138.0
[M+Na]+	189.08860	147.9
[M+NH4]+	184.13320	145.4
[M+K]+	205.06254	144.5
[M-H]-	165.09210	139.5
[M+Na-2H]-	187.07405	140.2
[M]+	166.09883	139.5
[M]-	166.09993	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe