CID 135494014

Nsc691427

Structural Information

Molecular Formula
C31H22N4O2
SMILES
C1=CC=C(C=C1)C\2=NN(C(=O)/C2=C\C3=C(N(N=C3C4=CC=CC=C4)C5=CC=CC=C5)O)C6=CC=CC=C6
InChI
InChI=1S/C31H22N4O2/c36-30-26(28(22-13-5-1-6-14-22)32-34(30)24-17-9-3-10-18-24)21-27-29(23-15-7-2-8-16-23)33-35(31(27)37)25-19-11-4-12-20-25/h1-21,36H/b27-21-
InChIKey
JSSGCLAUFYOTTI-MEFGMAGPSA-N
Compound name
(4Z)-4-[(5-hydroxy-1,3-diphenylpyrazol-4-yl)methylidene]-2,5-diphenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.1743 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.18158 217.6
[M+Na]+ 505.16352 224.9
[M-H]- 481.16702 230.7
[M+NH4]+ 500.20812 220.8
[M+K]+ 521.13746 214.7
[M+H-H2O]+ 465.17156 203.4
[M+HCOO]- 527.17250 234.2
[M+CH3COO]- 541.18815 224.6
[M+Na-2H]- 503.14897 213.3
[M]+ 482.17375 215.3
[M]- 482.17485 215.3
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.