CID 9942315

Orin lactone

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CC(=CCCC1(CCC(=O)O1)C)C

InChI

InChI=1S/C11H18O2/c1-9(2)5-4-7-11(3)8-6-10(12)13-11/h5H,4,6-8H2,1-3H3

InChIKey

JWFJBYSFFKKMIX-UHFFFAOYSA-N

Compound name

5-methyl-5-(4-methylpent-3-enyl)oxolan-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 46
Patents: 182.13068 Da
Monoisotopic Mass: 2.8
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]+	183.13796	141.3
[M+Na]+	205.11990	148.1
[M-H]-	181.12340	145.2
[M+NH4]+	200.16450	163.9
[M+K]+	221.09384	147.6
[M+H-H2O]+	165.12794	137.3
[M+HCOO]-	227.12888	162.0
[M+CH3COO]-	241.14453	181.3
[M+Na-2H]-	203.10535	144.8
[M]+	182.13013	141.9
[M]-	182.13123	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe