CID 3024584

Decyl nonyl phthalate

Structural Information

Molecular Formula
C27H44O4
SMILES
CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC
InChI
InChI=1S/C27H44O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-16-20-24(25)26(28)30-22-18-14-12-10-8-6-4-2/h16-17,20-21H,3-15,18-19,22-23H2,1-2H3
InChIKey
NSZKIDSVINDASL-UHFFFAOYSA-N
Compound name
2-O-decyl 1-O-nonyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

12
Patents

432.32397 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.331246 216.9
[M+Na]+ 455.313188 217.4
[M-H]- 431.316694 217.4
[M+NH4]+ 450.357793 226.4
[M+K]+ 471.287128 213.1
[M+H-H2O]+ 415.321230 207.5
[M+HCOO]- 477.322171 234.6
[M+CH3COO]- 491.337821 232.6
[M+Na-2H]- 453.298636 212.2
[M]+ 432.32342142 226.6
[M]- 432.32451858 226.6
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