CID 3009748

Chembl36026

Structural Information

Molecular Formula
C14H17F2N3OS
SMILES
CCS[C@H](C)[C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C14H17F2N3OS/c1-3-21-10(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
SKHDCKKBIVFUSQ-QMTHXVAHSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-ethylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.10605 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.11333 169.4
[M+Na]+ 336.09527 178.0
[M-H]- 312.09877 168.7
[M+NH4]+ 331.13987 181.9
[M+K]+ 352.06921 172.7
[M+H-H2O]+ 296.10331 159.7
[M+HCOO]- 358.10425 179.7
[M+CH3COO]- 372.11990 202.0
[M+Na-2H]- 334.08072 168.5
[M]+ 313.10550 170.3
[M]- 313.10660 170.3
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

No patent data available for this compound.