CID 57759198

Propanedioic acid, 1-(3,3-dimethylcyclohexyl)ethyl ethyl ester

Structural Information

Molecular Formula
C15H26O4
SMILES
CCOC(=O)CC(=O)OC(C)C1CCCC(C1)(C)C
InChI
InChI=1S/C15H26O4/c1-5-18-13(16)9-14(17)19-11(2)12-7-6-8-15(3,4)10-12/h11-12H,5-10H2,1-4H3
InChIKey
QISVACSCBGQBEZ-UHFFFAOYSA-N
Compound name
3-O-[1-(3,3-dimethylcyclohexyl)ethyl] 1-O-ethyl propanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

251
Patents

270.1831 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.19038 165.7
[M+Na]+ 293.17232 173.3
[M+NH4]+ 288.21692 173.0
[M+K]+ 309.14626 167.4
[M-H]- 269.17582 165.1
[M+Na-2H]- 291.15777 168.5
[M]+ 270.18255 166.3
[M]- 270.18365 166.3
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