CID 483282

2-[(1r,2r)-2-(2,4-difluoro-phenyl)-2-hydroxy-1-methyl-3-[1,2,4]triazol-1-yl-propyl]-4-(4-[1,2,3]triazol-1-yl-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one

Structural Information

Molecular Formula
C22H19F2N9O2
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=N5
InChI
InChI=1S/C22H19F2N9O2/c1-15(22(35,11-30-13-25-12-27-30)19-7-2-16(23)10-20(19)24)33-21(34)31(14-28-33)17-3-5-18(6-4-17)32-9-8-26-29-32/h2-10,12-15,35H,11H2,1H3
InChIKey
SMMVVXGPRMPMFP-UHFFFAOYSA-N
Compound name
2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-[4-(triazol-1-yl)phenyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

479.16296 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.17024 202.6
[M+Na]+ 502.15218 212.8
[M-H]- 478.15568 207.6
[M+NH4]+ 497.19678 202.4
[M+K]+ 518.12612 204.6
[M+H-H2O]+ 462.16022 188.6
[M+HCOO]- 524.16116 213.5
[M+CH3COO]- 538.17681 209.2
[M+Na-2H]- 500.13763 199.6
[M]+ 479.16241 204.2
[M]- 479.16351 204.2
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.