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

358
Patents

446.3396 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.346876 221.8
[M+Na]+ 469.328818 221.4
[M-H]- 445.332324 222.3
[M+NH4]+ 464.373423 230.6
[M+K]+ 485.302758 218.0
[M+H-H2O]+ 429.336860 212.6
[M+HCOO]- 491.337801 237.1
[M+CH3COO]- 505.353451 237.1
[M+Na-2H]- 467.314266 214.3
[M]+ 446.33905142 230.6
[M]- 446.34014858 230.6
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