CID 18725

3319-31-1

Structural Information

Molecular Formula
C33H54O6
SMILES
CCCCC(CC)COC(=O)C1=CC(=C(C=C1)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
InChI
InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3
InChIKey
KRADHMIOFJQKEZ-UHFFFAOYSA-N
Compound name
tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

41
References

13555
Patents

546.392 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.399276 229.6
[M+Na]+ 569.381218 239.8
[M-H]- 545.384724 225.5
[M+NH4]+ 564.425823 240.9
[M+K]+ 585.355158 237.9
[M+H-H2O]+ 529.389260 236.4
[M+HCOO]- 591.390201 234.6
[M+CH3COO]- 605.405851 256.5
[M+Na-2H]- 567.366666 233.4
[M]+ 546.39145142 231.4
[M]- 546.39254858 231.4
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