CID 7185

2,2'-ethylenedioxydiethyl bis(2-ethylhexanoate)

Structural Information

Molecular Formula
C22H42O6
SMILES
CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC
InChI
InChI=1S/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3
InChIKey
FRQDZJMEHSJOPU-UHFFFAOYSA-N
Compound name
2-[2-[2-(2-ethylhexanoyloxy)ethoxy]ethoxy]ethyl 2-ethylhexanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

10644
Patents

402.29813 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.30541 207.3
[M+Na]+ 425.28735 217.5
[M-H]- 401.29085 203.3
[M+NH4]+ 420.33195 216.6
[M+K]+ 441.26129 207.0
[M+H-H2O]+ 385.29539 199.5
[M+HCOO]- 447.29633 216.4
[M+CH3COO]- 461.31198 226.6
[M+Na-2H]- 423.27280 201.3
[M]+ 402.29758 211.6
[M]- 402.29868 211.6
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