CID 125264509

(2r,3r)-3-(2,4-difluorophenyl)-2-(5-fluoropyrimidin-4-yl)-4-(1h-1,2,4-triazol-1-yl)butane-1,3-diol

Structural Information

Molecular Formula
C16H14F3N5O2
SMILES
C1=CC(=C(C=C1F)F)[C@@](CN2C=NC=N2)([C@@H](CO)C3=NC=NC=C3F)O
InChI
InChI=1S/C16H14F3N5O2/c17-10-1-2-11(13(18)3-10)16(26,6-24-9-21-8-23-24)12(5-25)15-14(19)4-20-7-22-15/h1-4,7-9,12,25-26H,5-6H2/t12-,16-/m0/s1
InChIKey
BGPPSFHHAYWTMX-LRDDRELGSA-N
Compound name
(2R,3R)-3-(2,4-difluorophenyl)-2-(5-fluoropyrimidin-4-yl)-4-(1,2,4-triazol-1-yl)butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

365.10995 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.117226 181.2
[M+Na]+ 388.099168 189.8
[M-H]- 364.102674 178.9
[M+NH4]+ 383.143773 186.7
[M+K]+ 404.073108 182.7
[M+H-H2O]+ 348.107210 167.8
[M+HCOO]- 410.108151 191.6
[M+CH3COO]- 424.123801 209.6
[M+Na-2H]- 386.084616 182.9
[M]+ 365.10940142 177.7
[M]- 365.11049858 177.7
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.