CID 175686

Diisoundecyl phthalate

Structural Information

Molecular Formula
C30H50O4
SMILES
CC(C)CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCC(C)C
InChI
InChI=1S/C30H50O4/c1-25(2)19-13-9-5-7-11-17-23-33-29(31)27-21-15-16-22-28(27)30(32)34-24-18-12-8-6-10-14-20-26(3)4/h15-16,21-22,25-26H,5-14,17-20,23-24H2,1-4H3
InChIKey
LGBAGUMSAPUZPU-UHFFFAOYSA-N
Compound name
bis(9-methyldecyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

1822
Patents

474.3709 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.378176 230.8
[M+Na]+ 497.360118 229.5
[M-H]- 473.363624 230.8
[M+NH4]+ 492.404723 238.4
[M+K]+ 513.334058 225.6
[M+H-H2O]+ 457.368160 221.2
[M+HCOO]- 519.369101 245.4
[M+CH3COO]- 533.384751 242.8
[M+Na-2H]- 495.345566 222.2
[M]+ 474.37035142 240.3
[M]- 474.37144858 240.3
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