CID 4640203

(5-amino-1-(4-fluorophenyl)-1h-pyrazol-4-yl)(4-chlorophenyl)methanone

Structural Information

Molecular Formula
C16H11ClFN3O
SMILES
C1=CC(=CC=C1C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)F)N)Cl
InChI
InChI=1S/C16H11ClFN3O/c17-11-3-1-10(2-4-11)15(22)14-9-20-21(16(14)19)13-7-5-12(18)6-8-13/h1-9H,19H2
InChIKey
SPBJSPXXKFWOMN-UHFFFAOYSA-N
Compound name
[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.05746 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.06474 169.7
[M+Na]+ 338.04668 180.2
[M-H]- 314.05018 176.0
[M+NH4]+ 333.09128 183.6
[M+K]+ 354.02062 172.9
[M+H-H2O]+ 298.05472 159.7
[M+HCOO]- 360.05566 187.0
[M+CH3COO]- 374.07131 181.2
[M+Na-2H]- 336.03213 170.7
[M]+ 315.05691 170.0
[M]- 315.05801 170.0
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.