CID 3009773

(2r,3r)-2-(2,4-difluorophenyl)-3-(7-thiomorpholinoheptylsulfanyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

Molecular Formula
C23H34F2N4OS2
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)SCCCCCCCN3CCSCC3
InChI
InChI=1S/C23H34F2N4OS2/c1-19(32-12-6-4-2-3-5-9-28-10-13-31-14-11-28)23(30,16-29-18-26-17-27-29)21-8-7-20(24)15-22(21)25/h7-8,15,17-19,30H,2-6,9-14,16H2,1H3/t19-,23-/m1/s1
InChIKey
KOBNUHRUSIHUMU-AUSIDOKSSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-(7-thiomorpholin-4-ylheptylsulfanyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.2142 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.22148 208.3
[M+Na]+ 507.20342 211.7
[M-H]- 483.20692 206.9
[M+NH4]+ 502.24802 212.5
[M+K]+ 523.17736 203.5
[M+H-H2O]+ 467.21146 197.1
[M+HCOO]- 529.21240 207.2
[M+CH3COO]- 543.22805 231.3
[M+Na-2H]- 505.18887 202.3
[M]+ 484.21365 207.4
[M]- 484.21475 207.4
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.