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

16450
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

literature stripe

Patent stripe

patents stripe