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]+ 330.08040 174.1
[M+Na]+ 352.06234 186.3
[M-H]- 328.06584 182.6
[M+NH4]+ 347.10694 182.1
[M+K]+ 368.03628 180.6
[M+H-H2O]+ 312.07038 163.0
[M+HCOO]- 374.07132 189.4
[M+CH3COO]- 388.08697 184.9
[M+Na-2H]- 350.04779 177.7
[M]+ 329.07257 178.8
[M]- 329.07367 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.