CID 467778

(3r)-3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide

Structural Information

Molecular Formula
C12H10F4N4O2
SMILES
C1=CC(=C(C=C1F)F)[C@@](CN2C=NC=N2)(C(C(=O)N)(F)F)O
InChI
InChI=1S/C12H10F4N4O2/c13-7-1-2-8(9(14)3-7)11(22,12(15,16)10(17)21)4-20-6-18-5-19-20/h1-3,5-6,22H,4H2,(H2,17,21)/t11-/m0/s1
InChIKey
KDHNDVXHMRYACP-NSHDSACASA-N
Compound name
(3R)-3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1,2,4-triazol-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

318.07397 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08125 165.4
[M+Na]+ 341.06319 173.9
[M-H]- 317.06669 162.1
[M+NH4]+ 336.10779 176.0
[M+K]+ 357.03713 169.2
[M+H-H2O]+ 301.07123 153.9
[M+HCOO]- 363.07217 178.2
[M+CH3COO]- 377.08782 204.1
[M+Na-2H]- 339.04864 168.2
[M]+ 318.07342 159.2
[M]- 318.07452 159.2
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.