CID 2747927

1,2-cyclohexanedicarboxylic acid, 1,2-ethanediyl ester

Structural Information

Molecular Formula
C18H26O8
SMILES
C1CCC(C(C1)C(=O)O)C(=O)OCCOC(=O)C2CCCCC2C(=O)O
InChI
InChI=1S/C18H26O8/c19-15(20)11-5-1-3-7-13(11)17(23)25-9-10-26-18(24)14-8-4-2-6-12(14)16(21)22/h11-14H,1-10H2,(H,19,20)(H,21,22)
InChIKey
PDZQDZYDKNSOJM-UHFFFAOYSA-N
Compound name
2-[2-(2-carboxycyclohexanecarbonyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

370.16278 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.17006 182.7
[M+Na]+ 393.15200 181.6
[M-H]- 369.15550 183.9
[M+NH4]+ 388.19660 191.9
[M+K]+ 409.12594 181.4
[M+H-H2O]+ 353.16004 175.4
[M+HCOO]- 415.16098 192.3
[M+CH3COO]- 429.17663 210.4
[M+Na-2H]- 391.13745 176.9
[M]+ 370.16223 178.0
[M]- 370.16333 178.0
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