CID 5095860

(5-amino-1-(3-chlorophenyl)-1h-pyrazol-4-yl)(2-chlorophenyl)methanone

Structural Information

Molecular Formula

C₁₆H₁₁Cl₂N₃O

SMILES

C1=CC=C(C(=C1)C(=O)C2=C(N(N=C2)C3=CC(=CC=C3)Cl)N)Cl

InChI

InChI=1S/C16H11Cl2N3O/c17-10-4-3-5-11(8-10)21-16(19)13(9-20-21)15(22)12-6-1-2-7-14(12)18/h1-9H,19H2

InChIKey

DBJJBXNAUCFPCU-UHFFFAOYSA-N

Compound name

[5-amino-1-(3-chlorophenyl)pyrazol-4-yl]-(2-chlorophenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 331.02792 Da
Monoisotopic Mass: 4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	332.035196	174.0
[M+Na]+	354.017138	184.7
[M-H]-	330.020644	180.7
[M+NH4]+	349.061743	187.7
[M+K]+	369.991078	176.8
[M+H-H2O]+	314.025180	165.2
[M+HCOO]-	376.026121	187.0
[M+CH3COO]-	390.041771	185.1
[M+Na-2H]-	352.002586	174.7
[M]+	331.02737142	176.5
[M]-	331.02846858	176.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.