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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	332.096056	172.9
[M+Na]+	354.077998	180.8
[M-H]-	330.081504	176.0
[M+NH4]+	349.122603	183.9
[M+K]+	370.051938	173.7
[M+H-H2O]+	314.086040	161.8
[M+HCOO]-	376.086981	185.3
[M+CH3COO]-	390.102631	182.4
[M+Na-2H]-	352.063446	173.9
[M]+	331.08823142	173.0
[M]-	331.08932858	173.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.