CID 485887

2-(2,4-difluorophenyl)-1,1-difluoro-1-(2-pyridyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

Structural Information

Molecular Formula
C16H12F4N4O
SMILES
C1=CC=NC(=C1)C(C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O)(F)F
InChI
InChI=1S/C16H12F4N4O/c17-11-4-5-12(13(18)7-11)15(25,8-24-10-21-9-23-24)16(19,20)14-3-1-2-6-22-14/h1-7,9-10,25H,8H2
InChIKey
XBGLAKMPAMJOPN-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1,1-difluoro-1-pyridin-2-yl-3-(1,2,4-triazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

352.09473 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10201 177.5
[M+Na]+ 375.08395 186.7
[M-H]- 351.08745 176.3
[M+NH4]+ 370.12855 185.6
[M+K]+ 391.05789 179.6
[M+H-H2O]+ 335.09199 163.8
[M+HCOO]- 397.09293 188.9
[M+CH3COO]- 411.10858 208.2
[M+Na-2H]- 373.06940 181.6
[M]+ 352.09418 172.4
[M]- 352.09528 172.4
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.