CID 5743580

Ethyl (e)-2-decen-4-ynoate

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

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

InChI

InChI=1S/C12H18O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h10-11H,3-7H2,1-2H3/b11-10+

InChIKey

KWDAVLICMDXFFU-ZHACJKMWSA-N

Compound name

ethyl (E)-dec-2-en-4-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 194.13068 Da
Monoisotopic Mass: 3.8
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	144.3
[M+Na]+	217.119898	152.5
[M-H]-	193.123404	143.6
[M+NH4]+	212.164503	162.1
[M+K]+	233.093838	149.7
[M+H-H2O]+	177.127940	133.3
[M+HCOO]-	239.128881	160.9
[M+CH3COO]-	253.144531	191.8
[M+Na-2H]-	215.105346	146.9
[M]+	194.13013142	142.4
[M]-	194.13122858	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe