CID 24628

Bis[2-(2-ethylbutoxy)ethyl] adipate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

402.29813 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.305406 207.3
[M+Na]+ 425.287348 217.5
[M-H]- 401.290854 203.3
[M+NH4]+ 420.331953 216.6
[M+K]+ 441.261288 207.0
[M+H-H2O]+ 385.295390 199.5
[M+HCOO]- 447.296331 216.4
[M+CH3COO]- 461.311981 226.6
[M+Na-2H]- 423.272796 201.3
[M]+ 402.29758142 211.6
[M]- 402.29867858 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