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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.05463 122.0
[M+Na]+ 151.03657 131.9
[M-H]- 127.04007 122.1
[M+NH4]+ 146.08117 142.0
[M+K]+ 167.01051 131.7
[M+H-H2O]+ 111.04461 111.7
[M+HCOO]- 173.04555 140.4
[M+CH3COO]- 187.06120 179.4
[M+Na-2H]- 149.02202 127.6
[M]+ 128.04680 120.1
[M]- 128.04790 120.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.