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
3
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]+ 447.346876 221.3
[M+Na]+ 469.328818 221.4
[M-H]- 445.332324 221.6
[M+NH4]+ 464.373423 230.3
[M+K]+ 485.302758 216.8
[M+H-H2O]+ 429.336860 211.7
[M+HCOO]- 491.337801 238.6
[M+CH3COO]- 505.353451 235.5
[M+Na-2H]- 467.314266 216.2
[M]+ 446.33905142 231.4
[M]- 446.34014858 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

literature stripe

Patent stripe

patents stripe