CID 112805

7,11-hexadecadiyn-1-ol acetate

Structural Information

Molecular Formula

C₁₈H₂₈O₂

SMILES

CCCCC#CCCC#CCCCCCCOC(=O)C

InChI

InChI=1S/C18H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-5,8-9,12-17H2,1-2H3

InChIKey

OJBBVRWULKDROR-UHFFFAOYSA-N

Compound name

hexadeca-7,11-diynyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 276.20892 Da
Monoisotopic Mass: 5.5
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]+	277.216196	166.9
[M+Na]+	299.198138	174.4
[M-H]-	275.201644	167.1
[M+NH4]+	294.242743	178.0
[M+K]+	315.172078	170.2
[M+H-H2O]+	259.206180	152.9
[M+HCOO]-	321.207121	174.9
[M+CH3COO]-	335.222771	220.6
[M+Na-2H]-	297.183586	165.9
[M]+	276.20837142	162.6
[M]-	276.20946858	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe