CID 485889

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

Structural Information

Molecular Formula
C20H14F4N4O
SMILES
C1=CC=C2C(=C1)C=CC(=N2)C(C(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O)(F)F
InChI
InChI=1S/C20H14F4N4O/c21-14-6-7-15(16(22)9-14)19(29,10-28-12-25-11-26-28)20(23,24)18-8-5-13-3-1-2-4-17(13)27-18/h1-9,11-12,29H,10H2
InChIKey
KEAFRVCKFZEXQZ-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-1,1-difluoro-1-quinolin-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

402.11038 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.11766 193.4
[M+Na]+ 425.09960 203.9
[M-H]- 401.10310 193.4
[M+NH4]+ 420.14420 200.5
[M+K]+ 441.07354 195.0
[M+H-H2O]+ 385.10764 179.1
[M+HCOO]- 447.10858 204.2
[M+CH3COO]- 461.12423 201.0
[M+Na-2H]- 423.08505 198.2
[M]+ 402.10983 190.3
[M]- 402.11093 190.3
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.