CID 44153542

Isononyl isoundecyl phthalate

Structural Information

Molecular Formula
C28H46O4
SMILES
CC(C)CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C
InChI
InChI=1S/C28H46O4/c1-23(2)17-11-7-5-6-9-15-21-31-27(29)25-19-13-14-20-26(25)28(30)32-22-16-10-8-12-18-24(3)4/h13-14,19-20,23-24H,5-12,15-18,21-22H2,1-4H3
InChIKey
RYGBVOASDMNHGN-UHFFFAOYSA-N
Compound name
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.3396 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 221.8
[M+Na]+ 469.32882 221.4
[M-H]- 445.33232 222.3
[M+NH4]+ 464.37342 230.6
[M+K]+ 485.30276 218.0
[M+H-H2O]+ 429.33686 212.6
[M+HCOO]- 491.33780 237.1
[M+CH3COO]- 505.35345 237.1
[M+Na-2H]- 467.31427 214.3
[M]+ 446.33905 230.6
[M]- 446.34015 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

No patent data available for this compound.