CID 21156063

Dtxsid10888093

Structural Information

Molecular Formula
C22H17ClN6O
SMILES
CC1=NN(C(=O)C1N=NC2=CC=C(C=C2)N=NC3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H17ClN6O/c1-15-21(22(30)29(28-15)20-13-7-16(23)8-14-20)27-26-19-11-9-18(10-12-19)25-24-17-5-3-2-4-6-17/h2-14,21H,1H3
InChIKey
JVKRPQWOPQVKGV-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-5-methyl-4-[(4-phenyldiazenylphenyl)diazenyl]-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.11523 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.12251 201.7
[M+Na]+ 439.10445 210.4
[M-H]- 415.10795 217.2
[M+NH4]+ 434.14905 212.7
[M+K]+ 455.07839 204.0
[M+H-H2O]+ 399.11249 188.2
[M+HCOO]- 461.11343 228.2
[M+CH3COO]- 475.12908 212.7
[M+Na-2H]- 437.08990 206.0
[M]+ 416.11468 206.6
[M]- 416.11578 206.6
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.