CID 3775342

11-hexadecynyl acetate

Structural Information

Molecular Formula

C₁₈H₃₂O₂

SMILES

CCCCC#CCCCCCCCCCCOC(=O)C

InChI

InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-5,8-17H2,1-2H3

InChIKey

CGNKNPUOEKFUNR-UHFFFAOYSA-N

Compound name

hexadec-11-ynyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 280.24023 Da
Monoisotopic Mass: 6.7
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]+	281.24751	167.9
[M+Na]+	303.22945	173.5
[M-H]-	279.23295	166.1
[M+NH4]+	298.27405	182.6
[M+K]+	319.20339	169.8
[M+H-H2O]+	263.23749	155.8
[M+HCOO]-	325.23843	182.7
[M+CH3COO]-	339.25408	209.3
[M+Na-2H]-	301.21490	167.8
[M]+	280.23968	168.8
[M]-	280.24078	168.8

Literature stripe

literature stripe

Patent stripe

patents stripe