CID 169794

Triisodecyl trimellitate

Structural Information

Molecular Formula
C39H66O6
SMILES
CC(C)CCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C
InChI
InChI=1S/C39H66O6/c1-31(2)22-16-10-7-13-19-27-43-37(40)34-25-26-35(38(41)44-28-20-14-8-11-17-23-32(3)4)36(30-34)39(42)45-29-21-15-9-12-18-24-33(5)6/h25-26,30-33H,7-24,27-29H2,1-6H3
InChIKey
FJFYFBRNDHRTHL-UHFFFAOYSA-N
Compound name
tris(8-methylnonyl) benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2950
Patents

630.48596 Da
Monoisotopic Mass

14.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.49324 250.3
[M+Na]+ 653.47518 259.4
[M-H]- 629.47868 243.9
[M+NH4]+ 648.51978 261.4
[M+K]+ 669.44912 259.9
[M+H-H2O]+ 613.48322 255.0
[M+HCOO]- 675.48416 252.8
[M+CH3COO]- 689.49981 272.9
[M+Na-2H]- 651.46063 238.0
[M]+ 630.48541 252.0
[M]- 630.48651 252.0
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