CID 136228195

1395346-28-7

Structural Information

Molecular Formula
C28H19N3O6
SMILES
C1=CC=C(C(=C1)C2=NC(=NN2C3=CC=C(C=C3)C(=O)O)C4=CC=CC=C4OC(=O)C5=CC=CC=C5O)O
InChI
InChI=1S/C28H19N3O6/c32-22-10-4-1-7-19(22)26-29-25(30-31(26)18-15-13-17(14-16-18)27(34)35)21-9-3-6-12-24(21)37-28(36)20-8-2-5-11-23(20)33/h1-16,32-33H,(H,34,35)
InChIKey
AMIJCIIYZDKOKA-UHFFFAOYSA-N
Compound name
4-[3-[2-(2-hydroxybenzoyl)oxyphenyl]-5-(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.12738 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.13466 214.2
[M+Na]+ 516.11660 220.1
[M-H]- 492.12010 223.5
[M+NH4]+ 511.16120 215.1
[M+K]+ 532.09054 214.0
[M+H-H2O]+ 476.12464 201.5
[M+HCOO]- 538.12558 228.5
[M+CH3COO]- 552.14123 220.6
[M+Na-2H]- 514.10205 212.2
[M]+ 493.12683 214.6
[M]- 493.12793 214.6
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.