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

literature stripe

Patent stripe

patents stripe