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

38
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

literature stripe

Patent stripe

patents stripe