CID 104635

Triisononyl trimellitate

Structural Information

Molecular Formula
C36H60O6
SMILES
CC(C)CCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCC(C)C)C(=O)OCCCCCCC(C)C
InChI
InChI=1S/C36H60O6/c1-28(2)19-13-7-10-16-24-40-34(37)31-22-23-32(35(38)41-25-17-11-8-14-20-29(3)4)33(27-31)36(39)42-26-18-12-9-15-21-30(5)6/h22-23,27-30H,7-21,24-26H2,1-6H3
InChIKey
YPDXSCXISVYHOB-UHFFFAOYSA-N
Compound name
tris(7-methyloctyl) benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2836
Patents

588.43896 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.44624 240.1
[M+Na]+ 611.42818 249.7
[M-H]- 587.43168 234.8
[M+NH4]+ 606.47278 251.2
[M+K]+ 627.40212 249.0
[M+H-H2O]+ 571.43622 245.1
[M+HCOO]- 633.43716 243.8
[M+CH3COO]- 647.45281 264.8
[M+Na-2H]- 609.41363 229.0
[M]+ 588.43841 241.8
[M]- 588.43951 241.8
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