CID 3009752

Chembl35277

Structural Information

Molecular Formula
C18H25F2N3OS
SMILES
CCCCCCS[C@H](C)[C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O
InChI
InChI=1S/C18H25F2N3OS/c1-3-4-5-6-9-25-14(2)18(24,11-23-13-21-12-22-23)16-8-7-15(19)10-17(16)20/h7-8,10,12-14,24H,3-6,9,11H2,1-2H3/t14-,18-/m1/s1
InChIKey
AHNPIXHZHDWBKE-RDTXWAMCSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-hexylsulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.16864 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.17592 186.6
[M+Na]+ 392.15786 193.3
[M-H]- 368.16136 185.2
[M+NH4]+ 387.20246 196.8
[M+K]+ 408.13180 187.2
[M+H-H2O]+ 352.16590 176.1
[M+HCOO]- 414.16684 195.6
[M+CH3COO]- 428.18249 213.6
[M+Na-2H]- 390.14331 183.8
[M]+ 369.16809 188.8
[M]- 369.16919 188.8
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.