CID 5387711

Nsc625902

Structural Information

Molecular Formula
C25H18N8O6S
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=NC(=CS5)[N+](=O)[O-]
InChI
InChI=1S/C25H18N8O6S/c26-21-19(24(37)32(31-21)15-8-2-1-3-9-15)20(23(36)28-25-27-18(12-40-25)33(38)39)29-30-22(35)16-10-13-6-4-5-7-14(13)11-17(16)34/h1-12,19,34H,(H2,26,31)(H,30,35)(H,27,28,36)/b29-20-
InChIKey
RKCBZBDWGNJAKG-BRPDVVIDSA-N
Compound name
N-[(Z)-[1-(3-amino-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-[(4-nitro-1,3-thiazol-2-yl)amino]-2-oxoethylidene]amino]-3-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.107 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.11428 215.7
[M+Na]+ 581.09622 217.5
[M-H]- 557.09972 226.8
[M+NH4]+ 576.14082 217.3
[M+K]+ 597.07016 209.4
[M+H-H2O]+ 541.10426 209.8
[M+HCOO]- 603.10520 233.5
[M+CH3COO]- 617.12085 249.8
[M+Na-2H]- 579.08167 220.6
[M]+ 558.10645 215.0
[M]- 558.10755 215.0
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.