CID 4999286

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

Structural Information

Molecular Formula
C16H12ClN3O
SMILES
C1=CC=C(C=C1)N2C(=C(C=N2)C(=O)C3=CC=C(C=C3)Cl)N
InChI
InChI=1S/C16H12ClN3O/c17-12-8-6-11(7-9-12)15(21)14-10-19-20(16(14)18)13-4-2-1-3-5-13/h1-10H,18H2
InChIKey
FRXLSALEPWYAFX-UHFFFAOYSA-N
Compound name
(5-amino-1-phenylpyrazol-4-yl)-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.0669 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.07418 167.2
[M+Na]+ 320.05612 176.7
[M-H]- 296.05962 174.4
[M+NH4]+ 315.10072 181.5
[M+K]+ 336.03006 169.8
[M+H-H2O]+ 280.06416 157.9
[M+HCOO]- 342.06510 185.4
[M+CH3COO]- 356.08075 178.8
[M+Na-2H]- 318.04157 169.5
[M]+ 297.06635 168.0
[M]- 297.06745 168.0
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.