CID 6438021

(e)-12-tetradecen-9-yn-1-ol acetate

Structural Information

Molecular Formula

C₁₆H₂₆O₂

SMILES

C/C=C/CC#CCCCCCCCCOC(=O)C

InChI

InChI=1S/C16H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h3-4H,5,8-15H2,1-2H3/b4-3+

InChIKey

XEGTWQITZCHUAR-ONEGZZNKSA-N

Compound name

[(E)-tetradec-12-en-9-ynyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 250.19328 Da
Monoisotopic Mass: 5.0
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]+	251.200556	160.1
[M+Na]+	273.182498	166.8
[M-H]-	249.186004	158.7
[M+NH4]+	268.227103	175.9
[M+K]+	289.156438	163.0
[M+H-H2O]+	233.190540	148.4
[M+HCOO]-	295.191481	175.6
[M+CH3COO]-	309.207131	202.6
[M+Na-2H]-	271.167946	160.8
[M]+	250.19273142	159.5
[M]-	250.19382858	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe