CID 3020106

Bis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate

Structural Information

Molecular Formula
C24H44O4
SMILES
CCCCC(CC)COC(=O)C1CCC(CC1)C(=O)OCC(CC)CCCC
InChI
InChI=1S/C24H44O4/c1-5-9-11-19(7-3)17-27-23(25)21-13-15-22(16-14-21)24(26)28-18-20(8-4)12-10-6-2/h19-22H,5-18H2,1-4H3
InChIKey
HOQGHOMLEVKTBY-UHFFFAOYSA-N
Compound name
bis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

599
Patents

396.32397 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.33125 207.2
[M+Na]+ 419.31319 205.6
[M-H]- 395.31669 207.3
[M+NH4]+ 414.35779 217.9
[M+K]+ 435.28713 203.7
[M+H-H2O]+ 379.32123 199.2
[M+HCOO]- 441.32217 219.6
[M+CH3COO]- 455.33782 226.7
[M+Na-2H]- 417.29864 199.1
[M]+ 396.32342 210.4
[M]- 396.32452 210.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe