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]+ 129.054626 122.0
[M+Na]+ 151.036568 131.9
[M-H]- 127.040074 122.1
[M+NH4]+ 146.081173 142.0
[M+K]+ 167.010508 131.7
[M+H-H2O]+ 111.044610 111.7
[M+HCOO]- 173.045551 140.4
[M+CH3COO]- 187.061201 179.4
[M+Na-2H]- 149.022016 127.6
[M]+ 128.04680142 120.1
[M]- 128.04789858 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.