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	153.2
[M+Na]+	245.15121	162.4
[M+NH4]+	240.19581	156.1
[M+K]+	261.12515	152.7
[M-H]-	221.15471	144.2
[M+Na-2H]-	243.13666	152.5
[M]+	222.16144	150.9
[M]-	222.16254	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe