CID 139597444

Bf 480 alcohol

Structural Information

Molecular Formula
C17H15ClFN3O
SMILES
C1=CC=C(C(=C1)C(C(CN2C=NC=N2)C3=CC=C(C=C3)F)O)Cl
InChI
InChI=1S/C17H15ClFN3O/c18-16-4-2-1-3-14(16)17(23)15(9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,15,17,23H,9H2
InChIKey
VDYPVYFFTDVRQX-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-2-(4-fluorophenyl)-3-(1,2,4-triazol-1-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

331.08878 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.09606 172.9
[M+Na]+ 354.07800 180.8
[M-H]- 330.08150 176.0
[M+NH4]+ 349.12260 183.9
[M+K]+ 370.05194 173.7
[M+H-H2O]+ 314.08604 161.8
[M+HCOO]- 376.08698 185.3
[M+CH3COO]- 390.10263 182.4
[M+Na-2H]- 352.06345 173.9
[M]+ 331.08823 173.0
[M]- 331.08933 173.0
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.