CID 12648626

Schembl863793

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCCCCCC1CC(C(=O)O1)C

InChI

InChI=1S/C11H20O2/c1-3-4-5-6-7-10-8-9(2)11(12)13-10/h9-10H,3-8H2,1-2H3

InChIKey

JVLVXEZBHVOZEK-UHFFFAOYSA-N

Compound name

5-hexyl-3-methyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 184.14633 Da
Monoisotopic Mass: 3.7
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]+	185.153606	143.3
[M+Na]+	207.135548	149.9
[M-H]-	183.139054	147.0
[M+NH4]+	202.180153	164.1
[M+K]+	223.109488	149.4
[M+H-H2O]+	167.143590	138.3
[M+HCOO]-	229.144531	164.7
[M+CH3COO]-	243.160181	183.6
[M+Na-2H]-	205.120996	146.0
[M]+	184.14578142	145.3
[M]-	184.14687858	145.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe