CID 6787

Dinonyl phthalate

Structural Information

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

2D Structure

compound 2d structure
6
Annotation Hits

10
References

9987
Patents

418.30832 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.31560 212.4
[M+Na]+ 441.29754 213.4
[M-H]- 417.30104 213.2
[M+NH4]+ 436.34214 222.6
[M+K]+ 457.27148 209.3
[M+H-H2O]+ 401.30558 203.2
[M+HCOO]- 463.30652 230.4
[M+CH3COO]- 477.32217 229.7
[M+Na-2H]- 439.28299 208.3
[M]+ 418.30777 221.8
[M]- 418.30887 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