CID 3009750

Chembl416218

Structural Information

Molecular Formula
C16H21F2N3OS
SMILES
CCCCS[C@H](C)[C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C16H21F2N3OS/c1-3-4-7-23-12(2)16(22,9-21-11-19-10-20-21)14-6-5-13(17)8-15(14)18/h5-6,8,10-12,22H,3-4,7,9H2,1-2H3/t12-,16-/m1/s1
InChIKey
ZFWFSUWNOBWLHD-MLGOLLRUSA-N
Compound name
(2R,3R)-3-butylsulfanyl-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.13733 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.14461 178.0
[M+Na]+ 364.12655 185.7
[M-H]- 340.13005 177.0
[M+NH4]+ 359.17115 189.4
[M+K]+ 380.10049 180.0
[M+H-H2O]+ 324.13459 167.9
[M+HCOO]- 386.13553 187.7
[M+CH3COO]- 400.15118 207.8
[M+Na-2H]- 362.11200 176.2
[M]+ 341.13678 179.6
[M]- 341.13788 179.6
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.