CID 3085717

72139-03-8

Structural Information

Molecular Formula
C24H16N8O12S2
SMILES
C1=CC(=CC=C1NN=C2C(=O)C(=CC(=NNC3=CC=C(C=C3)S(=O)(=O)O)C2=O)N=NC4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C24H16N8O12S2/c33-23-19(28-25-14-3-8-17(9-4-14)45(39,40)41)12-20(24(34)22(23)30-26-13-1-5-15(6-2-13)31(35)36)29-27-18-10-7-16(32(37)38)11-21(18)46(42,43)44/h1-12,25-26H,(H,39,40,41)(H,42,43,44)
InChIKey
JDRCEDCYPFHGEO-UHFFFAOYSA-N
Compound name
5-nitro-2-[[5-[(4-nitrophenyl)hydrazinylidene]-4,6-dioxo-3-[(4-sulfophenyl)hydrazinylidene]cyclohexen-1-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

672.0329 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.04018 226.4
[M+Na]+ 695.02212 232.2
[M+NH4]+ 690.06672 231.5
[M+K]+ 710.99606 229.1
[M-H]- 671.02562 225.2
[M+Na-2H]- 693.00757 254.4
[M]+ 672.03235 229.6
[M]- 672.03345 229.6
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.