CID 11512902

Chembl208193

Structural Information

Molecular Formula
C29H25Cl2F2N7O3
SMILES
CN(CC1=CC=C(C=C1)N2C=NN(C2=O)CC(=O)C3=C(C=C(C=C3)Cl)Cl)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O
InChI
InChI=1S/C29H25Cl2F2N7O3/c1-37(14-29(43,15-38-17-34-16-35-38)24-9-5-21(32)11-26(24)33)12-19-2-6-22(7-3-19)39-18-36-40(28(39)42)13-27(41)23-8-4-20(30)10-25(23)31/h2-11,16-18,43H,12-15H2,1H3
InChIKey
NXLJAXRQGLHHAW-UHFFFAOYSA-N
Compound name
2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

627.1364 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.14368 237.2
[M+Na]+ 650.12562 246.0
[M-H]- 626.12912 244.3
[M+NH4]+ 645.17022 234.8
[M+K]+ 666.09956 237.2
[M+H-H2O]+ 610.13366 221.1
[M+HCOO]- 672.13460 240.9
[M+CH3COO]- 686.15025 241.8
[M+Na-2H]- 648.11107 232.8
[M]+ 627.13585 244.1
[M]- 627.13695 244.1
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

No patent data available for this compound.