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

134
Patents

228.13615 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.143426 155.6
[M+Na]+ 251.125368 159.4
[M-H]- 227.128874 158.1
[M+NH4]+ 246.169973 175.0
[M+K]+ 267.099308 159.6
[M+H-H2O]+ 211.133410 149.8
[M+HCOO]- 273.134351 175.2
[M+CH3COO]- 287.150001 188.7
[M+Na-2H]- 249.110816 154.3
[M]+ 228.13560142 156.7
[M]- 228.13669858 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