CID 69388

Propargyl acetate

Structural Information

Molecular Formula

C₅H₆O₂

SMILES

CC(=O)OCC#C

InChI

InChI=1S/C5H6O2/c1-3-4-7-5(2)6/h1H,4H2,2H3

InChIKey

RIZZXCJMFIGMON-UHFFFAOYSA-N

Compound name

prop-2-ynyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 1552
Patents: 98.03678 Da
Monoisotopic Mass: 0.2
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]+	99.044056	115.5
[M+Na]+	121.025998	125.7
[M-H]-	97.029504	115.8
[M+NH4]+	116.070603	136.5
[M+K]+	136.999938	125.3
[M+H-H2O]+	81.034040	105.6
[M+HCOO]-	143.034981	134.0
[M+CH3COO]-	157.050631	175.5
[M+Na-2H]-	119.011446	121.6
[M]+	98.03623142	112.0
[M]-	98.03732858	112.0

Literature stripe

literature stripe

Patent stripe

patents stripe