CID 3009747

(2r,3r)-2-(2,4-difluorophenyl)-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

Molecular Formula
C13H15F2N3OS
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SC
InChI
InChI=1S/C13H15F2N3OS/c1-9(20-2)13(19,6-18-8-16-7-17-18)11-4-3-10(14)5-12(11)15/h3-5,7-9,19H,6H2,1-2H3/t9-,13-/m1/s1
InChIKey
MCYVDYZZEUFPLM-NOZJJQNGSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.0904 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09768 165.0
[M+Na]+ 322.07962 174.1
[M-H]- 298.08312 164.6
[M+NH4]+ 317.12422 178.2
[M+K]+ 338.05356 169.1
[M+H-H2O]+ 282.08766 155.5
[M+HCOO]- 344.08860 175.7
[M+CH3COO]- 358.10425 199.0
[M+Na-2H]- 320.06507 164.6
[M]+ 299.08985 165.6
[M]- 299.09095 165.6
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.