CID 249269

1,3-diethyl 2-cyclopentylpropanedioate

Structural Information

Molecular Formula
C12H20O4
SMILES
CCOC(=O)C(C1CCCC1)C(=O)OCC
InChI
InChI=1S/C12H20O4/c1-3-15-11(13)10(12(14)16-4-2)9-7-5-6-8-9/h9-10H,3-8H2,1-2H3
InChIKey
WXPOKLNJWFXXQO-UHFFFAOYSA-N
Compound name
diethyl 2-cyclopentylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

118
Patents

228.13615 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.14343 155.6
[M+Na]+ 251.12537 159.4
[M-H]- 227.12887 158.1
[M+NH4]+ 246.16997 175.0
[M+K]+ 267.09931 159.6
[M+H-H2O]+ 211.13341 149.8
[M+HCOO]- 273.13435 175.2
[M+CH3COO]- 287.15000 188.7
[M+Na-2H]- 249.11082 154.3
[M]+ 228.13560 156.7
[M]- 228.13670 156.7
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

patents stripe