CID 85038684

Sodium (3-((3-((3-amino-4-nitrophenyl)azo)-2,4-dihydroxyphenyl)azo)-4-hydroxybenzenesulphonato(3-))cuprate(1-)

Structural Information

Molecular Formula
C18H14N6O8S
SMILES
C1=CC(=C(C=C1NN=C2C(=O)C=CC(=NNC3=C(C=CC(=C3)S(=O)(=O)O)O)C2=O)N)[N+](=O)[O-]
InChI
InChI=1S/C18H14N6O8S/c19-11-7-9(1-4-14(11)24(28)29)20-23-17-16(26)6-3-12(18(17)27)21-22-13-8-10(33(30,31)32)2-5-15(13)25/h1-8,20,22,25H,19H2,(H,30,31,32)
InChIKey
SPNHKBSFIBDROY-UHFFFAOYSA-N
Compound name
3-[2-[5-[(3-amino-4-nitrophenyl)hydrazinylidene]-4,6-dioxocyclohex-2-en-1-ylidene]hydrazinyl]-4-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

474.0594 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.06668 198.2
[M+Na]+ 497.04862 202.4
[M-H]- 473.05212 207.6
[M+NH4]+ 492.09322 202.4
[M+K]+ 513.02256 194.0
[M+H-H2O]+ 457.05666 191.1
[M+HCOO]- 519.05760 221.4
[M+CH3COO]- 533.07325 236.9
[M+Na-2H]- 495.03407 207.1
[M]+ 474.05885 196.9
[M]- 474.05995 196.9
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.