CID 11585387

Chembl204513

Structural Information

Molecular Formula
C28H25BrF3N7O2
SMILES
CN(CC1=CC=C(C=C1)N2C=NN(C2=O)CC3=C(C=C(C=C3)Br)F)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O
InChI
InChI=1S/C28H25BrF3N7O2/c1-36(14-28(41,15-37-17-33-16-34-37)24-9-6-22(30)11-26(24)32)12-19-2-7-23(8-3-19)38-18-35-39(27(38)40)13-20-4-5-21(29)10-25(20)31/h2-11,16-18,41H,12-15H2,1H3
InChIKey
OMSPTBPDMSPYAS-UHFFFAOYSA-N
Compound name
2-[(4-bromo-2-fluorophenyl)methyl]-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

627.12054 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.12782 234.8
[M+Na]+ 650.10976 245.7
[M-H]- 626.11326 243.9
[M+NH4]+ 645.15436 235.9
[M+K]+ 666.08370 231.0
[M+H-H2O]+ 610.11780 226.8
[M+HCOO]- 672.11874 246.4
[M+CH3COO]- 686.13439 241.8
[M+Na-2H]- 648.09521 232.8
[M]+ 627.11999 254.4
[M]- 627.12109 254.4
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.