CID 3040481

Diisodecylisophthalate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

421
Patents

446.3396 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 217.9
[M+Na]+ 469.32882 225.1
[M+NH4]+ 464.37342 221.5
[M+K]+ 485.30276 218.1
[M-H]- 445.33232 217.2
[M+Na-2H]- 467.31427 218.1
[M]+ 446.33905 218.4
[M]- 446.34015 218.4
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