CID 5367687

68698-58-8

Structural Information

Molecular Formula

C₁₄H₂₂O₂

SMILES

CCCCCC#CC(=O)OCC/C=C\CC

InChI

InChI=1S/C14H22O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h6,8H,3-5,7,9,11,13H2,1-2H3/b8-6-

InChIKey

ANJQMBWSXVCLTG-VURMDHGXSA-N

Compound name

[(Z)-hex-3-enyl] oct-2-ynoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 222.16199 Da
Monoisotopic Mass: 4.9
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]+	223.16927	152.2
[M+Na]+	245.15121	159.7
[M-H]-	221.15471	151.2
[M+NH4]+	240.19581	169.0
[M+K]+	261.12515	156.4
[M+H-H2O]+	205.15925	140.9
[M+HCOO]-	267.16019	168.3
[M+CH3COO]-	281.17584	197.2
[M+Na-2H]-	243.13666	153.9
[M]+	222.16144	151.0
[M]-	222.16254	151.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe