CID 590836

Diisononyl phthalate

Structural Information

Molecular Formula
C26H42O4
SMILES
CC(C)CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC(C)C
InChI
InChI=1S/C26H42O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h11-12,17-18,21-22H,5-10,13-16,19-20H2,1-4H3
InChIKey
HBGGXOJOCNVPFY-UHFFFAOYSA-N
Compound name
bis(7-methyloctyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

295
References

54132
Patents

418.30832 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.31560 212.7
[M+Na]+ 441.29754 213.2
[M-H]- 417.30104 213.7
[M+NH4]+ 436.34214 222.8
[M+K]+ 457.27148 210.2
[M+H-H2O]+ 401.30558 204.0
[M+HCOO]- 463.30652 228.8
[M+CH3COO]- 477.32217 231.3
[M+Na-2H]- 439.28299 206.2
[M]+ 418.30777 220.8
[M]- 418.30887 220.8
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