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 227.2
[M+Na]+ 663.05007 231.8
[M+NH4]+ 658.09467 235.6
[M+K]+ 679.02401 227.5
[M-H]- 639.05357 227.0
[M+Na-2H]- 661.03552 252.0
[M]+ 640.06030 230.2
[M]- 640.06140 230.2
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.