CID 103393

6-octen-1-yn-3-ol, 3,7-dimethyl-, 3-propanoate

Structural Information

Molecular Formula

C₁₃H₂₀O₂

SMILES

CCC(=O)OC(C)(CCC=C(C)C)C#C

InChI

InChI=1S/C13H20O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h2,9H,6,8,10H2,1,3-5H3

InChIKey

VFZVKWGNULCLCW-UHFFFAOYSA-N

Compound name

3,7-dimethyloct-6-en-1-yn-3-yl propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 208.14633 Da
Monoisotopic Mass: 3.2
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]+	209.153606	151.1
[M+Na]+	231.135548	158.8
[M-H]-	207.139054	150.5
[M+NH4]+	226.180153	168.2
[M+K]+	247.109488	156.7
[M+H-H2O]+	191.143590	140.5
[M+HCOO]-	253.144531	165.1
[M+CH3COO]-	267.160181	196.7
[M+Na-2H]-	229.120996	152.4
[M]+	208.14578142	148.5
[M]-	208.14687858	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe