CID 3009758

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

Structural Information

Molecular Formula
C15H19F2N3O3S
SMILES
CCCS(=O)(=O)[C@H](C)[C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C15H19F2N3O3S/c1-3-6-24(22,23)11(2)15(21,8-20-10-18-9-19-20)13-5-4-12(16)7-14(13)17/h4-5,7,9-11,21H,3,6,8H2,1-2H3/t11-,15-/m1/s1
InChIKey
YCPDFPDAHOZSQL-IAQYHMDHSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-propylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.1115 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.11878 180.8
[M+Na]+ 382.10072 189.1
[M-H]- 358.10422 180.3
[M+NH4]+ 377.14532 191.2
[M+K]+ 398.07466 184.2
[M+H-H2O]+ 342.10876 171.4
[M+HCOO]- 404.10970 189.9
[M+CH3COO]- 418.12535 208.0
[M+Na-2H]- 380.08617 180.9
[M]+ 359.11095 182.7
[M]- 359.11205 182.7
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.