CID 13247397

Prop-2-ynyl heptanoate

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CCCCCCC(=O)OCC#C

InChI

InChI=1S/C10H16O2/c1-3-5-6-7-8-10(11)12-9-4-2/h2H,3,5-9H2,1H3

InChIKey

MXVLZVAZHQSIHQ-UHFFFAOYSA-N

Compound name

prop-2-ynyl heptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 168.11504 Da
Monoisotopic Mass: 2.7
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]+	169.12232	135.7
[M+Na]+	191.10426	144.1
[M-H]-	167.10776	135.2
[M+NH4]+	186.14886	154.3
[M+K]+	207.07820	142.4
[M+H-H2O]+	151.11230	124.9
[M+HCOO]-	213.11324	152.7
[M+CH3COO]-	227.12889	189.0
[M+Na-2H]-	189.08971	139.4
[M]+	168.11449	133.9
[M]-	168.11559	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe