CID 462681

Schembl9004899

Structural Information

Molecular Formula
C13H13F2N7O
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NN=N3
InChI
InChI=1S/C13H13F2N7O/c1-9(22-8-17-19-20-22)13(23,5-21-7-16-6-18-21)11-3-2-10(14)4-12(11)15/h2-4,6-9,23H,5H2,1H3/t9-,13-/m1/s1
InChIKey
BZRRAQASMHCQKT-NOZJJQNGSA-N
Compound name
(2R,3R)-2-(2,4-difluorophenyl)-3-(tetrazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

321.11496 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12224 168.6
[M+Na]+ 344.10418 178.9
[M-H]- 320.10768 167.6
[M+NH4]+ 339.14878 175.9
[M+K]+ 360.07812 173.4
[M+H-H2O]+ 304.11222 155.8
[M+HCOO]- 366.11316 182.0
[M+CH3COO]- 380.12881 177.7
[M+Na-2H]- 342.08963 171.2
[M]+ 321.11441 168.5
[M]- 321.11551 168.5
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

patents stripe