CID 4455510

618092-08-3

Structural Information

Molecular Formula
C16H10Cl2FN3O
SMILES
C1=CC=C(C(=C1)C(=O)C2=C(N(N=C2)C3=CC(=C(C=C3)F)Cl)N)Cl
InChI
InChI=1S/C16H10Cl2FN3O/c17-12-4-2-1-3-10(12)15(23)11-8-21-22(16(11)20)9-5-6-14(19)13(18)7-9/h1-8H,20H2
InChIKey
MOXFDHQUDKAHEP-UHFFFAOYSA-N
Compound name
[5-amino-1-(3-chloro-4-fluorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0185 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.02578 176.1
[M+Na]+ 372.00772 187.7
[M-H]- 348.01122 181.7
[M+NH4]+ 367.05232 189.3
[M+K]+ 387.98166 179.4
[M+H-H2O]+ 332.01576 166.6
[M+HCOO]- 394.01670 188.0
[M+CH3COO]- 408.03235 186.9
[M+Na-2H]- 369.99317 175.5
[M]+ 349.01795 178.1
[M]- 349.01905 178.1
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.