CID 6960

89-04-3

Structural Information

Molecular Formula
C33H54O6
SMILES
CCCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
InChI
InChI=1S/C33H54O6/c1-4-7-10-13-16-19-24-37-31(34)28-22-23-29(32(35)38-25-20-17-14-11-8-5-2)30(27-28)33(36)39-26-21-18-15-12-9-6-3/h22-23,27H,4-21,24-26H2,1-3H3
InChIKey
JNXDCMUUZNIWPQ-UHFFFAOYSA-N
Compound name
trioctyl benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

17431
Patents

546.392 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.39928 246.4
[M+Na]+ 569.38122 238.9
[M-H]- 545.38472 221.5
[M+NH4]+ 564.42582 236.7
[M+K]+ 585.35516 240.8
[M+H-H2O]+ 529.38926 236.0
[M+HCOO]- 591.39020 242.3
[M+CH3COO]- 605.40585 254.1
[M+Na-2H]- 567.36667 237.3
[M]+ 546.39145 231.6
[M]- 546.39255 231.6
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

No patent data available for this compound.