CID 44146763

Isodecyl isononyl phthalate

Structural Information

Molecular Formula
C27H44O4
SMILES
CC(C)CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C
InChI
InChI=1S/C27H44O4/c1-22(2)16-10-6-5-8-14-20-30-26(28)24-18-12-13-19-25(24)27(29)31-21-15-9-7-11-17-23(3)4/h12-13,18-19,22-23H,5-11,14-17,20-21H2,1-4H3
InChIKey
KCQILOGVXGLBNG-UHFFFAOYSA-N
Compound name
1-O-(8-methylnonyl) 2-O-(7-methyloctyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.32397 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 217.3
[M+Na]+ 455.31319 217.3
[M-H]- 431.31669 218.0
[M+NH4]+ 450.35779 226.7
[M+K]+ 471.28713 214.1
[M+H-H2O]+ 415.32123 208.3
[M+HCOO]- 477.32217 233.0
[M+CH3COO]- 491.33782 234.2
[M+Na-2H]- 453.29864 210.3
[M]+ 432.32342 225.7
[M]- 432.32452 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.