CID 8380

Octyl decyl phthalate

Structural Information

Molecular Formula
C26H42O4
SMILES
CCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
InChI
InChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3
InChIKey
LVAGMBHLXLZJKZ-UHFFFAOYSA-N
Compound name
2-O-decyl 1-O-octyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

2074
Patents

418.30832 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.315596 212.4
[M+Na]+ 441.297538 213.4
[M-H]- 417.301044 213.2
[M+NH4]+ 436.342143 222.6
[M+K]+ 457.271478 209.3
[M+H-H2O]+ 401.305580 203.2
[M+HCOO]- 463.306521 230.4
[M+CH3COO]- 477.322171 229.7
[M+Na-2H]- 439.282986 208.3
[M]+ 418.30777142 221.8
[M]- 418.30886858 221.8
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