CID 361718

Diethyl 2-pent-4-enylpropanedioate

Structural Information

Molecular Formula
C12H20O4
SMILES
CCOC(=O)C(CCCC=C)C(=O)OCC
InChI
InChI=1S/C12H20O4/c1-4-7-8-9-10(11(13)15-5-2)12(14)16-6-3/h4,10H,1,5-9H2,2-3H3
InChIKey
NLEHEDAAFLLABZ-UHFFFAOYSA-N
Compound name
diethyl 2-pent-4-enylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

228.13615 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.14343 154.5
[M+Na]+ 251.12537 159.6
[M-H]- 227.12887 154.1
[M+NH4]+ 246.16997 172.5
[M+K]+ 267.09931 159.3
[M+H-H2O]+ 211.13341 148.9
[M+HCOO]- 273.13435 175.0
[M+CH3COO]- 287.15000 191.7
[M+Na-2H]- 249.11082 154.8
[M]+ 228.13560 159.8
[M]- 228.13670 159.8
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