CID 5387988

Nsc630322

Structural Information

Molecular Formula
C28H21ClN6O4
SMILES
C1=CC=C(C=C1)N2C(=O)C(C(=N2)N)/C(=N/NC(=O)C3=CC4=CC=CC=C4C=C3O)/C(=O)NC5=CC=C(C=C5)Cl
InChI
InChI=1S/C28H21ClN6O4/c29-18-10-12-19(13-11-18)31-27(38)24(23-25(30)34-35(28(23)39)20-8-2-1-3-9-20)32-33-26(37)21-14-16-6-4-5-7-17(16)15-22(21)36/h1-15,23,36H,(H2,30,34)(H,31,38)(H,33,37)/b32-24-
InChIKey
ZWPQJGTYAVQFLV-TZHWMEPESA-N
Compound name
N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(4-chloroanilino)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.1313 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.13858 223.7
[M+Na]+ 563.12052 228.4
[M-H]- 539.12402 234.7
[M+NH4]+ 558.16512 227.2
[M+K]+ 579.09446 222.3
[M+H-H2O]+ 523.12856 212.2
[M+HCOO]- 585.12950 239.4
[M+CH3COO]- 599.14515 229.9
[M+Na-2H]- 561.10597 223.8
[M]+ 540.13075 224.2
[M]- 540.13185 224.2
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.