CID 13602778

Chembl429203

Structural Information

Molecular Formula
C17H15ClFN3O2
SMILES
C1=CC=C(C(=C1)C(C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)O)Cl
InChI
InChI=1S/C17H15ClFN3O2/c18-15-4-2-1-3-14(15)16(23)17(24,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16,23-24H,9H2
InChIKey
CYSKPKUZLLBZCA-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

0
Patents

347.08368 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.090956 176.8
[M+Na]+ 370.072898 184.7
[M-H]- 346.076404 179.0
[M+NH4]+ 365.117503 186.6
[M+K]+ 386.046838 177.6
[M+H-H2O]+ 330.080940 166.4
[M+HCOO]- 392.081881 187.2
[M+CH3COO]- 406.097531 185.8
[M+Na-2H]- 368.058346 179.4
[M]+ 347.08313142 176.5
[M]- 347.08422858 176.5
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

No patent data available for this compound.