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
2
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]+ 271.190376 156.4
[M+Na]+ 293.172318 159.1
[M-H]- 269.175824 160.2
[M+NH4]+ 288.216923 173.6
[M+K]+ 309.146258 163.1
[M+H-H2O]+ 253.180360 151.9
[M+HCOO]- 315.181301 173.4
[M+CH3COO]- 329.196951 199.9
[M+Na-2H]- 291.157766 156.5
[M]+ 270.18255142 155.1
[M]- 270.18364858 155.1
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.