CID 11297976

4,4-dimethoxybut-2-ynal

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

COC(C#CC=O)OC

InChI

InChI=1S/C6H8O3/c1-8-6(9-2)4-3-5-7/h5-6H,1-2H3

InChIKey

AZUPMGATAFNDHY-UHFFFAOYSA-N

Compound name

4,4-dimethoxybut-2-ynal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 128.04735 Da
Monoisotopic Mass: 0.0
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]+	129.05463	123.8
[M+Na]+	151.03657	133.8
[M+NH4]+	146.08117	127.6
[M+K]+	167.01051	126.5
[M-H]-	127.04007	114.7
[M+Na-2H]-	149.02202	124.7
[M]+	128.04680	121.6
[M]-	128.04790	121.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.