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 230.9
[M+Na]+ 695.02212 240.3
[M-H]- 671.02562 237.0
[M+NH4]+ 690.06672 239.0
[M+K]+ 710.99606 233.5
[M+H-H2O]+ 655.03016 219.2
[M+HCOO]- 717.03110 240.5
[M+CH3COO]- 731.04675 264.1
[M+Na-2H]- 693.00757 275.8
[M]+ 672.03235 289.8
[M]- 672.03345 289.8
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.