CID 5387989

Nsc630324

Structural Information

Molecular Formula
C28H20Cl2N6O4
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)Cl
InChI
InChI=1S/C28H20Cl2N6O4/c29-20-11-10-17(14-21(20)30)32-27(39)24(23-25(31)35-36(28(23)40)18-8-2-1-3-9-18)33-34-26(38)19-12-15-6-4-5-7-16(15)13-22(19)37/h1-14,23,37H,(H2,31,35)(H,32,39)(H,34,38)/b33-24-
InChIKey
ZBIWOJPWBGWDGV-GIBOGKFOSA-N
Compound name
N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-(3,4-dichloroanilino)-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.0923 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.09958 230.8
[M+Na]+ 597.08152 236.6
[M-H]- 573.08502 241.3
[M+NH4]+ 592.12612 233.9
[M+K]+ 613.05546 230.2
[M+H-H2O]+ 557.08956 220.0
[M+HCOO]- 619.09050 241.6
[M+CH3COO]- 633.10615 236.5
[M+Na-2H]- 595.06697 229.4
[M]+ 574.09175 233.7
[M]- 574.09285 233.7
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.