CID 249200

Propyl hept-2-ynoate

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CCCCC#CC(=O)OCCC

InChI

InChI=1S/C10H16O2/c1-3-5-6-7-8-10(11)12-9-4-2/h3-6,9H2,1-2H3

InChIKey

ZRBPUEOLDSVZMI-UHFFFAOYSA-N

Compound name

propyl hept-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 168.11504 Da
Monoisotopic Mass: 3.5
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]+	169.12232	136.3
[M+Na]+	191.10426	144.9
[M-H]-	167.10776	135.9
[M+NH4]+	186.14886	155.1
[M+K]+	207.07820	143.2
[M+H-H2O]+	151.11230	125.6
[M+HCOO]-	213.11324	153.4
[M+CH3COO]-	227.12889	187.8
[M+Na-2H]-	189.08971	140.0
[M]+	168.11449	134.4
[M]-	168.11559	134.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe