CID 483279

2-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1h-1,2,4-triazol-1-yl)propyl]-4-[4-(1h-1-imidazolyl)phenyl]-3(2h,4h)-1,2,4-triazolone

Structural Information

Molecular Formula
C23H20F2N8O2
SMILES
CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C(=O)N(C=N3)C4=CC=C(C=C4)N5C=CN=C5
InChI
InChI=1S/C23H20F2N8O2/c1-16(23(35,11-31-14-27-12-28-31)20-7-2-17(24)10-21(20)25)33-22(34)32(15-29-33)19-5-3-18(4-6-19)30-9-8-26-13-30/h2-10,12-16,35H,11H2,1H3
InChIKey
ULUHEQWEGZKPOT-UHFFFAOYSA-N
Compound name
2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-(4-imidazol-1-ylphenyl)-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

478.16772 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.17500 203.5
[M+Na]+ 501.15694 213.4
[M-H]- 477.16044 209.4
[M+NH4]+ 496.20154 204.6
[M+K]+ 517.13088 205.4
[M+H-H2O]+ 461.16498 189.7
[M+HCOO]- 523.16592 215.5
[M+CH3COO]- 537.18157 210.5
[M+Na-2H]- 499.14239 200.2
[M]+ 478.16717 205.0
[M]- 478.16827 205.0
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

No patent data available for this compound.