CID 19283

Diundecyl phthalate

Structural Information

Molecular Formula
C30H50O4
SMILES
CCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCCCCC
InChI
InChI=1S/C30H50O4/c1-3-5-7-9-11-13-15-17-21-25-33-29(31)27-23-19-20-24-28(27)30(32)34-26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3
InChIKey
QQVHEQUEHCEAKS-UHFFFAOYSA-N
Compound name
diundecyl benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

8502
Patents

474.3709 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.378176 230.1
[M+Na]+ 497.360118 229.3
[M-H]- 473.363624 230.0
[M+NH4]+ 492.404723 237.9
[M+K]+ 513.334058 224.3
[M+H-H2O]+ 457.368160 220.1
[M+HCOO]- 519.369101 246.7
[M+CH3COO]- 533.384751 241.2
[M+Na-2H]- 495.345566 223.9
[M]+ 474.37035142 240.9
[M]- 474.37144858 240.9
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