CID 485897

1,1-difluoro-2-(4-fluorophenyl)-1-(2-thienyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

Molecular Formula
C15H12F3N3OS
SMILES
C1=CSC(=C1)C(C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)(F)F
InChI
InChI=1S/C15H12F3N3OS/c16-12-5-3-11(4-6-12)14(22,8-21-10-19-9-20-21)15(17,18)13-2-1-7-23-13/h1-7,9-10,22H,8H2
InChIKey
WIKYYNWIZFVNDT-UHFFFAOYSA-N
Compound name
1,1-difluoro-2-(4-fluorophenyl)-1-thiophen-2-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.0653 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.07258 171.7
[M+Na]+ 362.05452 182.2
[M-H]- 338.05802 174.2
[M+NH4]+ 357.09912 184.7
[M+K]+ 378.02846 176.4
[M+H-H2O]+ 322.06256 161.5
[M+HCOO]- 384.06350 184.1
[M+CH3COO]- 398.07915 202.0
[M+Na-2H]- 360.03997 173.1
[M]+ 339.06475 171.7
[M]- 339.06585 171.7
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.