CID 20692784

368421-58-3

Structural Information

Molecular Formula
C13H14F2N4OS
SMILES
C[C@@H](C(=S)N)[C@](CN1C=NC=N1)(C2=C(C=CC(=C2)F)F)O
InChI
InChI=1S/C13H14F2N4OS/c1-8(12(16)21)13(20,5-19-7-17-6-18-19)10-4-9(14)2-3-11(10)15/h2-4,6-8,20H,5H2,1H3,(H2,16,21)/t8-,13+/m0/s1
InChIKey
UWVOPVUWKIHGRF-ISVAXAHUSA-N
Compound name
(2R,3R)-3-(2,5-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

312.08563 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.09291 167.7
[M+Na]+ 335.07485 175.8
[M-H]- 311.07835 166.9
[M+NH4]+ 330.11945 179.5
[M+K]+ 351.04879 170.2
[M+H-H2O]+ 295.08289 158.2
[M+HCOO]- 357.08383 178.0
[M+CH3COO]- 371.09948 203.4
[M+Na-2H]- 333.06030 166.3
[M]+ 312.08508 165.3
[M]- 312.08618 165.3
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

patents stripe