CID 165998004

122985-99-3

Structural Information

Molecular Formula
C17H13ClFN3O
SMILES
C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=CC=C4F)Cl
InChI
InChI=1S/C17H13ClFN3O/c18-14-7-3-1-5-12(14)16-17(23-16,9-22-11-20-10-21-22)13-6-2-4-8-15(13)19/h1-8,10-11,16H,9H2/t16-,17-/m1/s1
InChIKey
CUYJVHJMKGYWLR-IAGOWNOFSA-N
Compound name
1-[[(2S,3R)-3-(2-chlorophenyl)-2-(2-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.07312 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.080396 174.1
[M+Na]+ 352.062338 186.3
[M-H]- 328.065844 182.6
[M+NH4]+ 347.106943 182.1
[M+K]+ 368.036278 180.6
[M+H-H2O]+ 312.070380 163.0
[M+HCOO]- 374.071321 189.4
[M+CH3COO]- 388.086971 184.9
[M+Na-2H]- 350.047786 177.7
[M]+ 329.07257142 178.8
[M]- 329.07366858 178.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.