CID 76664

Diethyl diallylmalonate

Structural Information

Molecular Formula
C13H20O4
SMILES
CCOC(=O)C(CC=C)(CC=C)C(=O)OCC
InChI
InChI=1S/C13H20O4/c1-5-9-13(10-6-2,11(14)16-7-3)12(15)17-8-4/h5-6H,1-2,7-10H2,3-4H3
InChIKey
LYUUVYQGUMRKOV-UHFFFAOYSA-N
Compound name
diethyl 2,2-bis(prop-2-enyl)propanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

1158
Patents

240.13615 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.143426 156.2
[M+Na]+ 263.125368 161.8
[M-H]- 239.128874 155.9
[M+NH4]+ 258.169973 173.9
[M+K]+ 279.099308 160.7
[M+H-H2O]+ 223.133410 151.2
[M+HCOO]- 285.134351 176.1
[M+CH3COO]- 299.150001 193.2
[M+Na-2H]- 261.110816 158.3
[M]+ 240.13560142 161.4
[M]- 240.13669858 161.4
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