CID 113491

98088-96-1

Structural Information

Molecular Formula
C27H44O4
SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC(C)C
InChI
InChI=1S/C27H44O4/c1-5-7-17-23(6-2)21-31-27(29)25-19-14-13-18-24(25)26(28)30-20-15-11-9-8-10-12-16-22(3)4/h13-14,18-19,22-23H,5-12,15-17,20-21H2,1-4H3
InChIKey
KGLFTUQVQYGQMS-UHFFFAOYSA-N
Compound name
2-O-(2-ethylhexyl) 1-O-(9-methyldecyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.32397 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.331246 217.3
[M+Na]+ 455.313188 217.3
[M-H]- 431.316694 218.0
[M+NH4]+ 450.357793 226.7
[M+K]+ 471.287128 214.1
[M+H-H2O]+ 415.321230 208.3
[M+HCOO]- 477.322171 233.0
[M+CH3COO]- 491.337821 234.2
[M+Na-2H]- 453.298636 210.3
[M]+ 432.32342142 225.7
[M]- 432.32451858 225.7
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

No patent data available for this compound.