CID 3017576

Nonyl undecyl phthalate

Structural Information

Molecular Formula
C28H46O4
SMILES
CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC
InChI
InChI=1S/C28H46O4/c1-3-5-7-9-11-12-14-16-20-24-32-28(30)26-22-18-17-21-25(26)27(29)31-23-19-15-13-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3
InChIKey
ACBFJMAXNZVRRX-UHFFFAOYSA-N
Compound name
1-O-nonyl 2-O-undecyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

388
Patents

446.3396 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.34688 221.3
[M+Na]+ 469.32882 221.4
[M-H]- 445.33232 221.6
[M+NH4]+ 464.37342 230.3
[M+K]+ 485.30276 216.8
[M+H-H2O]+ 429.33686 211.7
[M+HCOO]- 491.33780 238.6
[M+CH3COO]- 505.35345 235.5
[M+Na-2H]- 467.31427 216.2
[M]+ 446.33905 231.4
[M]- 446.34015 231.4
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

No patent data available for this compound.