CID 15626755

96088-62-9

Structural Information

Molecular Formula

C₆H₈O₂

SMILES

CC(C)OC(=O)C#C

InChI

InChI=1S/C6H8O2/c1-4-6(7)8-5(2)3/h1,5H,2-3H3

InChIKey

OXXHZTDBNXEEFU-UHFFFAOYSA-N

Compound name

propan-2-yl prop-2-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 155
Patents: 112.05243 Da
Monoisotopic Mass: 1.4
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	120.9
[M+Na]+	135.04165	131.1
[M+NH4]+	130.08625	125.1
[M+K]+	151.01559	124.0
[M-H]-	111.04515	112.2
[M+Na-2H]-	133.02710	122.0
[M]+	112.05188	118.9
[M]-	112.05298	118.9

Literature stripe

literature stripe

Patent stripe

patents stripe