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

270
Patents

270.1831 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.190376 165.0
[M+Na]+ 293.172318 168.5
[M-H]- 269.175824 167.4
[M+NH4]+ 288.216923 183.2
[M+K]+ 309.146258 168.6
[M+H-H2O]+ 253.180360 159.8
[M+HCOO]- 315.181301 181.6
[M+CH3COO]- 329.196951 198.9
[M+Na-2H]- 291.157766 164.3
[M]+ 270.18255142 166.0
[M]- 270.18364858 166.0
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

patents stripe