CID 517694

Trinonyl benzene-1,2,4-tricarboxylate

Structural Information

Molecular Formula
C36H60O6
SMILES
CCCCCCCCCOC(=O)C1=CC(=C(C=C1)C(=O)OCCCCCCCCC)C(=O)OCCCCCCCCC
InChI
InChI=1S/C36H60O6/c1-4-7-10-13-16-19-22-27-40-34(37)31-25-26-32(35(38)41-28-23-20-17-14-11-8-5-2)33(30-31)36(39)42-29-24-21-18-15-12-9-6-3/h25-26,30H,4-24,27-29H2,1-3H3
InChIKey
ROPPTGKKZZDFJN-UHFFFAOYSA-N
Compound name
trinonyl benzene-1,2,4-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

445
Patents

588.43896 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.44624 240.8
[M+Na]+ 611.42818 248.9
[M-H]- 587.43168 230.9
[M+NH4]+ 606.47278 247.2
[M+K]+ 627.40212 246.6
[M+H-H2O]+ 571.43622 244.1
[M+HCOO]- 633.43716 251.6
[M+CH3COO]- 647.45281 262.5
[M+Na-2H]- 609.41363 227.8
[M]+ 588.43841 242.0
[M]- 588.43951 242.0
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