CID 44151130

Isononyl undecyl phthalate

Structural Information

Molecular Formula
C28H46O4
SMILES
CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C
InChI
InChI=1S/C28H46O4/c1-4-5-6-7-8-9-10-12-17-22-31-27(29)25-20-15-16-21-26(25)28(30)32-23-18-13-11-14-19-24(2)3/h15-16,20-21,24H,4-14,17-19,22-23H2,1-3H3
InChIKey
PPBXJBDOPMSPTL-UHFFFAOYSA-N
Compound name
2-O-(7-methyloctyl) 1-O-undecyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.3396 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 221.7
[M+Na]+ 469.32882 221.6
[M-H]- 445.33232 222.1
[M+NH4]+ 464.37342 230.6
[M+K]+ 485.30276 217.5
[M+H-H2O]+ 429.33686 212.3
[M+HCOO]- 491.33780 238.1
[M+CH3COO]- 505.35345 236.3
[M+Na-2H]- 467.31427 215.4
[M]+ 446.33905 231.2
[M]- 446.34015 231.2
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.