CID 61333

Tridecyl trimellitate

Structural Information

Molecular Formula
C39H66O6
SMILES
CCCCCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCCCC)C(=O)OCCCCCCCCCC
InChI
InChI=1S/C39H66O6/c1-4-7-10-13-16-19-22-25-30-43-37(40)34-28-29-35(38(41)44-31-26-23-20-17-14-11-8-5-2)36(33-34)39(42)45-32-27-24-21-18-15-12-9-6-3/h28-29,33H,4-27,30-32H2,1-3H3
InChIKey
SMYKBXMWXCZOLU-UHFFFAOYSA-N
Compound name
tris-decyl benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5590
Patents

630.48596 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.49324 251.1
[M+Na]+ 653.47518 258.7
[M-H]- 629.47868 240.1
[M+NH4]+ 648.51978 257.4
[M+K]+ 669.44912 257.6
[M+H-H2O]+ 613.48322 254.1
[M+HCOO]- 675.48416 260.8
[M+CH3COO]- 689.49981 270.8
[M+Na-2H]- 651.46063 236.8
[M]+ 630.48541 252.2
[M]- 630.48651 252.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe