CID 136180120

Einecs 278-025-3

Structural Information

Molecular Formula
C16H11N5O9S
SMILES
C1=CC(=CC2=C(C(=C(C=C21)S(=O)(=O)O)N=NC3=C(C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])O)O)N
InChI
InChI=1S/C16H11N5O9S/c17-8-2-1-7-3-13(31(28,29)30)14(15(22)10(7)4-8)19-18-11-5-9(20(24)25)6-12(16(11)23)21(26)27/h1-6,22-23H,17H2,(H,28,29,30)
InChIKey
YVSXLLQFFGJNLH-UHFFFAOYSA-N
Compound name
6-amino-4-hydroxy-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.02774 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.03502 187.1
[M+Na]+ 472.01696 189.7
[M-H]- 448.02046 192.6
[M+NH4]+ 467.06156 192.2
[M+K]+ 487.99090 178.5
[M+H-H2O]+ 432.02500 186.0
[M+HCOO]- 494.02594 205.4
[M+CH3COO]- 508.04159 220.6
[M+Na-2H]- 470.00241 199.1
[M]+ 449.02719 184.8
[M]- 449.02829 184.8
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.