CID 119866

29171-21-9

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CC(=CCCC(C)(C#C)OC(=O)C)C

InChI

InChI=1S/C12H18O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h1,8H,7,9H2,2-5H3

InChIKey

JNVHVDDAOGRVDT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 95
Patents: 194.13068 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]+	195.137956	147.0
[M+Na]+	217.119898	155.1
[M-H]-	193.123404	146.6
[M+NH4]+	212.164503	164.7
[M+K]+	233.093838	153.3
[M+H-H2O]+	177.127940	136.7
[M+HCOO]-	239.128881	161.3
[M+CH3COO]-	253.144531	194.0
[M+Na-2H]-	215.105346	148.9
[M]+	194.13013142	144.1
[M]-	194.13122858	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe