CID 74735

Propargyl propionate

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

CCC(=O)OCC#C

InChI

InChI=1S/C6H8O2/c1-3-5-8-6(7)4-2/h1H,4-5H2,2H3

InChIKey

BGRYSGVIVVUJHH-UHFFFAOYSA-N

Compound name

prop-2-ynyl propanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1647
Patents: 112.05243 Da
Monoisotopic Mass: 0.7
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]+	113.05971	121.0
[M+Na]+	135.04165	131.5
[M+NH4]+	130.08625	125.3
[M+K]+	151.01559	123.7
[M-H]-	111.04515	112.5
[M+Na-2H]-	133.02710	122.4
[M]+	112.05188	119.1
[M]-	112.05298	119.1

Literature stripe

literature stripe

Patent stripe

patents stripe