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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.03520 174.0
[M+Na]+ 354.01714 184.7
[M-H]- 330.02064 180.7
[M+NH4]+ 349.06174 187.7
[M+K]+ 369.99108 176.8
[M+H-H2O]+ 314.02518 165.2
[M+HCOO]- 376.02612 187.0
[M+CH3COO]- 390.04177 185.1
[M+Na-2H]- 352.00259 174.7
[M]+ 331.02737 176.5
[M]- 331.02847 176.5
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.