CID 56842587

Isodecyl nonyl phthalate

Structural Information

Molecular Formula
C27H44O4
SMILES
CCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC(C)C
InChI
InChI=1S/C27H44O4/c1-4-5-6-7-8-11-16-21-30-26(28)24-19-14-15-20-25(24)27(29)31-22-17-12-9-10-13-18-23(2)3/h14-15,19-20,23H,4-13,16-18,21-22H2,1-3H3
InChIKey
KWZPQPGUAYDHMD-UHFFFAOYSA-N
Compound name
2-O-(8-methylnonyl) 1-O-nonyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.32397 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 217.2
[M+Na]+ 455.31319 217.5
[M-H]- 431.31669 217.9
[M+NH4]+ 450.35779 226.7
[M+K]+ 471.28713 213.7
[M+H-H2O]+ 415.32123 208.1
[M+HCOO]- 477.32217 233.9
[M+CH3COO]- 491.33782 233.4
[M+Na-2H]- 453.29864 211.4
[M]+ 432.32342 226.3
[M]- 432.32452 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

No patent data available for this compound.