CID 3009765

Chembl37171

Structural Information

Molecular Formula
C16H21F2N3O2S
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SCCCCO
InChI
InChI=1S/C16H21F2N3O2S/c1-12(24-7-3-2-6-22)16(23,9-21-11-19-10-20-21)14-5-4-13(17)8-15(14)18/h4-5,8,10-12,22-23H,2-3,6-7,9H2,1H3/t12-,16-/m1/s1
InChIKey
UILMCRVJOQWADF-MLGOLLRUSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-(4-hydroxybutylsulfanyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.13226 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.13954 180.9
[M+Na]+ 380.12148 187.8
[M-H]- 356.12498 178.4
[M+NH4]+ 375.16608 190.8
[M+K]+ 396.09542 181.9
[M+H-H2O]+ 340.12952 170.9
[M+HCOO]- 402.13046 189.3
[M+CH3COO]- 416.14611 207.4
[M+Na-2H]- 378.10693 178.9
[M]+ 357.13171 182.0
[M]- 357.13281 182.0
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.