CID 3007550

107658-64-0

Structural Information

Molecular Formula
C17H13F2N3O2
SMILES
C1=CC(=CC=C1C(=O)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F
InChI
InChI=1S/C17H13F2N3O2/c18-14-5-1-12(2-6-14)16(23)17(24,9-22-11-20-10-21-22)13-3-7-15(19)8-4-13/h1-8,10-11,24H,9H2
InChIKey
JEIYVTHBQUEXEF-UHFFFAOYSA-N
Compound name
1,2-bis(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

329.0976 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10488 173.4
[M+Na]+ 352.08682 181.5
[M-H]- 328.09032 175.8
[M+NH4]+ 347.13142 183.6
[M+K]+ 368.06076 175.5
[M+H-H2O]+ 312.09486 161.7
[M+HCOO]- 374.09580 189.1
[M+CH3COO]- 388.11145 204.5
[M+Na-2H]- 350.07227 176.2
[M]+ 329.09705 171.0
[M]- 329.09815 171.0
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