CID 3009757

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

Structural Information

Molecular Formula
C14H17F2N3O3S
SMILES
CCS(=O)(=O)[C@H](C)[C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C14H17F2N3O3S/c1-3-23(21,22)10(2)14(20,7-19-9-17-8-18-19)12-5-4-11(15)6-13(12)16/h4-6,8-10,20H,3,7H2,1-2H3/t10-,14-/m1/s1
InChIKey
KLLKWAWDXGNWIM-QMTHXVAHSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-ethylsulfonyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.09586 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.10314 176.5
[M+Na]+ 368.08508 185.3
[M-H]- 344.08858 176.2
[M+NH4]+ 363.12968 187.4
[M+K]+ 384.05902 180.6
[M+H-H2O]+ 328.09312 167.3
[M+HCOO]- 390.09406 185.9
[M+CH3COO]- 404.10971 205.1
[M+Na-2H]- 366.07053 177.0
[M]+ 345.09531 178.1
[M]- 345.09641 178.1
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.