CID 3007558

107658-72-0

Structural Information

Molecular Formula
C17H13ClFN3O2
SMILES
C1=CC=C(C(=C1)C(=O)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)Cl
InChI
InChI=1S/C17H13ClFN3O2/c18-15-4-2-1-3-14(15)16(23)17(24,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,24H,9H2
InChIKey
QARPKUAWQUUIQC-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-2-(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

0
Patents

345.06802 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.07530 176.5
[M+Na]+ 368.05724 185.2
[M-H]- 344.06074 180.0
[M+NH4]+ 363.10184 187.0
[M+K]+ 384.03118 178.3
[M+H-H2O]+ 328.06528 165.8
[M+HCOO]- 390.06622 188.6
[M+CH3COO]- 404.08187 205.4
[M+Na-2H]- 366.04269 179.4
[M]+ 345.06747 177.3
[M]- 345.06857 177.3
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.