CID 3009777

8-[(1r,2r)-2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1,2,4-triazol-1-yl)propyl]sulfanyloctanenitrile

Structural Information

Molecular Formula
C20H26F2N4OS
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SCCCCCCCC#N
InChI
InChI=1S/C20H26F2N4OS/c1-16(28-11-7-5-3-2-4-6-10-23)20(27,13-26-15-24-14-25-26)18-9-8-17(21)12-19(18)22/h8-9,12,14-16,27H,2-7,11,13H2,1H3/t16-,20-/m1/s1
InChIKey
UZZDCMXIZLNAQM-OXQOHEQNSA-N
Compound name
8-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyloctanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.17953 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.18681 192.7
[M+Na]+ 431.16875 199.7
[M-H]- 407.17225 190.0
[M+NH4]+ 426.21335 199.8
[M+K]+ 447.14269 193.7
[M+H-H2O]+ 391.17679 174.9
[M+HCOO]- 453.17773 198.3
[M+CH3COO]- 467.19338 228.6
[M+Na-2H]- 429.15420 189.4
[M]+ 408.17898 189.6
[M]- 408.18008 189.6
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.