CID 7714

Gamma-undecalactone

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCCCCCCC1CCC(=O)O1

InChI

InChI=1S/C11H20O2/c1-2-3-4-5-6-7-10-8-9-11(12)13-10/h10H,2-9H2,1H3

InChIKey

PHXATPHONSXBIL-UHFFFAOYSA-N

Compound name

5-heptyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 13
References: 14756
Patents: 184.14633 Da
Monoisotopic Mass: 3.3
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	144.1
[M+Na]+	207.135548	149.7
[M-H]-	183.139054	147.4
[M+NH4]+	202.180153	164.5
[M+K]+	223.109488	149.3
[M+H-H2O]+	167.143590	138.8
[M+HCOO]-	229.144531	165.5
[M+CH3COO]-	243.160181	182.5
[M+Na-2H]-	205.120996	147.3
[M]+	184.14578142	145.7
[M]-	184.14687858	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe