CID 2724485

4,4-diethoxybut-2-ynal

Structural Information

Molecular Formula
C8H12O3
SMILES
CCOC(C#CC=O)OCC
InChI
InChI=1S/C8H12O3/c1-3-10-8(11-4-2)6-5-7-9/h7-8H,3-4H2,1-2H3
InChIKey
BZORVIUSVBCDQY-UHFFFAOYSA-N
Compound name
4,4-diethoxybut-2-ynal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

156.07864 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 130.1
[M+Na]+ 179.06786 139.2
[M-H]- 155.07136 129.8
[M+NH4]+ 174.11246 149.1
[M+K]+ 195.04180 138.5
[M+H-H2O]+ 139.07590 119.4
[M+HCOO]- 201.07684 147.9
[M+CH3COO]- 215.09249 184.8
[M+Na-2H]- 177.05331 134.7
[M]+ 156.07809 128.9
[M]- 156.07919 128.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.