CID 96203

Diethyl 2-cyclopenten-1-ylmalonate

Structural Information

Molecular Formula
C12H18O4
SMILES
CCOC(=O)C(C1CCC=C1)C(=O)OCC
InChI
InChI=1S/C12H18O4/c1-3-15-11(13)10(12(14)16-4-2)9-7-5-6-8-9/h5,7,9-10H,3-4,6,8H2,1-2H3
InChIKey
UAZCLBJEBNSEDV-UHFFFAOYSA-N
Compound name
diethyl 2-cyclopent-2-en-1-ylpropanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

226.12051 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.127786 153.9
[M+Na]+ 249.109728 158.6
[M-H]- 225.113234 156.7
[M+NH4]+ 244.154333 173.3
[M+K]+ 265.083668 158.6
[M+H-H2O]+ 209.117770 147.9
[M+HCOO]- 271.118711 174.9
[M+CH3COO]- 285.134361 188.3
[M+Na-2H]- 247.095176 153.5
[M]+ 226.11996142 156.4
[M]- 226.12105858 156.4
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