CID 101881096

Propanedioic acid, ethyl 2,6,6-trimethylcycloheptyl ester

Structural Information

Molecular Formula
C15H26O4
SMILES
CCOC(=O)CC(=O)OC1CC(CCCC1C)(C)C
InChI
InChI=1S/C15H26O4/c1-5-18-13(16)9-14(17)19-12-10-15(3,4)8-6-7-11(12)2/h11-12H,5-10H2,1-4H3
InChIKey
FRWGFRILAOICFF-UHFFFAOYSA-N
Compound name
1-O-ethyl 3-O-(2,6,6-trimethylcycloheptyl) propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.1831 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.19038 158.3
[M+Na]+ 293.17232 164.9
[M+NH4]+ 288.21692 164.9
[M+K]+ 309.14626 160.6
[M-H]- 269.17582 157.8
[M+Na-2H]- 291.15777 161.6
[M]+ 270.18255 159.0
[M]- 270.18365 159.0
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

No patent data available for this compound.