CID 125264509

Ns00117148

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
1
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]+ 366.11723 181.2
[M+Na]+ 388.09917 189.8
[M-H]- 364.10267 178.9
[M+NH4]+ 383.14377 186.7
[M+K]+ 404.07311 182.7
[M+H-H2O]+ 348.10721 167.8
[M+HCOO]- 410.10815 191.6
[M+CH3COO]- 424.12380 209.6
[M+Na-2H]- 386.08462 182.9
[M]+ 365.10940 177.7
[M]- 365.11050 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.