CID 77017

Benzene-1,3,5-triyl trinicotinate

Structural Information

Molecular Formula
C24H15N3O6
SMILES
C1=CC(=CN=C1)C(=O)OC2=CC(=CC(=C2)OC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4
InChI
InChI=1S/C24H15N3O6/c28-22(16-4-1-7-25-13-16)31-19-10-20(32-23(29)17-5-2-8-26-14-17)12-21(11-19)33-24(30)18-6-3-9-27-15-18/h1-15H
InChIKey
PTSXETMTZDEFBO-UHFFFAOYSA-N
Compound name
[3,5-bis(pyridine-3-carbonyloxy)phenyl] pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.0961 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.103376 201.2
[M+Na]+ 464.085318 206.1
[M-H]- 440.088824 209.4
[M+NH4]+ 459.129923 203.7
[M+K]+ 480.059258 202.2
[M+H-H2O]+ 424.093360 187.0
[M+HCOO]- 486.094301 218.5
[M+CH3COO]- 500.109951 225.4
[M+Na-2H]- 462.070766 204.6
[M]+ 441.09555142 203.8
[M]- 441.09664858 203.8
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.