CID 29401

Bis(2-ethylhexyl) dodecanedioate

Structural Information

Molecular Formula
C28H54O4
SMILES
CCCCC(CC)COC(=O)CCCCCCCCCCC(=O)OCC(CC)CCCC
InChI
InChI=1S/C28H54O4/c1-5-9-19-25(7-3)23-31-27(29)21-17-15-13-11-12-14-16-18-22-28(30)32-24-26(8-4)20-10-6-2/h25-26H,5-24H2,1-4H3
InChIKey
MTPSFISGWJGUGN-UHFFFAOYSA-N
Compound name
bis(2-ethylhexyl) dodecanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

153
Patents

454.40222 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.40950 231.1
[M+Na]+ 477.39144 232.3
[M+NH4]+ 472.43604 233.1
[M+K]+ 493.36538 230.4
[M-H]- 453.39494 219.4
[M+Na-2H]- 475.37689 232.7
[M]+ 454.40167 228.0
[M]- 454.40277 228.0
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