CID 3007610

107659-34-7

Structural Information

Molecular Formula
C17H13F2N3O2
SMILES
C1=CC(=CC=C1C(=O)C(CN2C=NN=C2)(C3=CC=C(C=C3)F)O)F
InChI
InChI=1S/C17H13F2N3O2/c18-14-5-1-12(2-6-14)16(23)17(24,9-22-10-20-21-11-22)13-3-7-15(19)8-4-13/h1-8,10-11,24H,9H2
InChIKey
PCNYTQPWOFAGPZ-UHFFFAOYSA-N
Compound name
1,2-bis(4-fluorophenyl)-2-hydroxy-3-(1,2,4-triazol-4-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.0976 Da
Monoisotopic Mass

1.8
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

No patent data available for this compound.