CID 61319

Allyl propionate

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CCC(=O)OCC=C

InChI

InChI=1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3

InChIKey

XRFWKHVQMACVTA-UHFFFAOYSA-N

Compound name

prop-2-enyl propanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 2
References: 5900
Patents: 114.06808 Da
Monoisotopic Mass: 1.2
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]+	115.075356	121.9
[M+Na]+	137.057298	129.6
[M-H]-	113.060804	122.5
[M+NH4]+	132.101903	144.8
[M+K]+	153.031238	129.7
[M+H-H2O]+	97.065340	117.7
[M+HCOO]-	159.066281	145.7
[M+CH3COO]-	173.081931	169.5
[M+Na-2H]-	135.042746	128.0
[M]+	114.06753142	124.1
[M]-	114.06862858	124.1

Literature stripe

literature stripe

Patent stripe

patents stripe