CID 165360891

Dtxsid601340932

Structural Information

Molecular Formula
C24H16N8O12S
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)NN=C3C(=O)C=CC(=NNC4=C(C(=CC(=C4)[N+](=O)[O-])[N+](=O)[O-])O)C3=O
InChI
InChI=1S/C24H16N8O12S/c33-20-8-7-17(27-28-18-9-15(31(38)39)10-19(23(18)34)32(40)41)24(35)22(20)29-26-13-3-1-12(2-4-13)25-16-6-5-14(30(36)37)11-21(16)45(42,43)44/h1-11,25-26,28,34H,(H,42,43,44)
InChIKey
GAUIPTGWGGIASE-UHFFFAOYSA-N
Compound name
2-[4-[2-[5-[(2-hydroxy-3,5-dinitrophenyl)hydrazinylidene]-2,6-dioxocyclohex-3-en-1-ylidene]hydrazinyl]anilino]-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.06085 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.06813 220.9
[M+Na]+ 663.05007 228.5
[M-H]- 639.05357 227.8
[M+NH4]+ 658.09467 229.4
[M+K]+ 679.02401 224.9
[M+H-H2O]+ 623.05811 211.0
[M+HCOO]- 685.05905 231.1
[M+CH3COO]- 699.07470 250.6
[M+Na-2H]- 661.03552 273.3
[M]+ 640.06030 285.4
[M]- 640.06140 285.4
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.