CID 91857

56431-61-9

Structural Information

Molecular Formula
C16H12N4O9S2
SMILES
C1=CC(=CC=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C16H12N4O9S2/c17-15-14-8(5-11(7-12(14)21)30(24,25)26)6-13(31(27,28)29)16(15)19-18-9-1-3-10(4-2-9)20(22)23/h1-7,21H,17H2,(H,24,25,26)(H,27,28,29)
InChIKey
BIRSOLGVSAACRW-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

160
Patents

468.00458 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.01186 191.2
[M+Na]+ 490.99380 199.4
[M+NH4]+ 486.03840 193.8
[M+K]+ 506.96774 197.6
[M-H]- 466.99730 193.1
[M+Na-2H]- 488.97925 195.9
[M]+ 468.00403 193.2
[M]- 468.00513 193.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe