CID 3042086

Brn 0720568

Structural Information

Molecular Formula
C23H17ClN4O
SMILES
C1C(C(=NN1C(=O)NC2=CC=C(C=C2)C#N)C3=CC=C(C=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C23H17ClN4O/c24-19-10-8-18(9-11-19)22-21(17-4-2-1-3-5-17)15-28(27-22)23(29)26-20-12-6-16(14-25)7-13-20/h1-13,21H,15H2,(H,26,29)
InChIKey
WTTQJVJMOASHOB-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-N-(4-cyanophenyl)-4-phenyl-3,4-dihydropyrazole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1091 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.11638 201.5
[M+Na]+ 423.09832 211.4
[M-H]- 399.10182 208.0
[M+NH4]+ 418.14292 209.6
[M+K]+ 439.07226 200.3
[M+H-H2O]+ 383.10636 183.4
[M+HCOO]- 445.10730 213.9
[M+CH3COO]- 459.12295 208.5
[M+Na-2H]- 421.08377 200.4
[M]+ 400.10855 195.9
[M]- 400.10965 195.9
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.