CID 3020637

2-ethylhexyl undecyl phthalate

Structural Information

Molecular Formula
C27H44O4
SMILES
CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC
InChI
InChI=1S/C27H44O4/c1-4-7-9-10-11-12-13-14-17-21-30-26(28)24-19-15-16-20-25(24)27(29)31-22-23(6-3)18-8-5-2/h15-16,19-20,23H,4-14,17-18,21-22H2,1-3H3
InChIKey
JCLYNTWIDKAJSK-UHFFFAOYSA-N
Compound name
2-O-(2-ethylhexyl) 1-O-undecyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

432.32397 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.331246 217.2
[M+Na]+ 455.313188 217.5
[M-H]- 431.316694 217.9
[M+NH4]+ 450.357793 226.7
[M+K]+ 471.287128 213.7
[M+H-H2O]+ 415.321230 208.1
[M+HCOO]- 477.322171 233.9
[M+CH3COO]- 491.337821 233.4
[M+Na-2H]- 453.298636 211.4
[M]+ 432.32342142 226.3
[M]- 432.32451858 226.3
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