CID 89608

Einecs 244-802-0

Structural Information

Molecular Formula
C16H13N3O7S2
SMILES
C1=CC=C(C(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C16H13N3O7S2/c17-10-5-6-11-9(7-10)8-14(28(24,25)26)15(16(11)20)19-18-12-3-1-2-4-13(12)27(21,22)23/h1-8,20H,17H2,(H,21,22,23)(H,24,25,26)
InChIKey
WJBNEMQYSHMDPS-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

423.0195 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.02678 189.8
[M+Na]+ 446.00872 197.0
[M-H]- 422.01222 194.7
[M+NH4]+ 441.05332 198.7
[M+K]+ 461.98266 191.6
[M+H-H2O]+ 406.01676 181.9
[M+HCOO]- 468.01770 201.7
[M+CH3COO]- 482.03335 224.9
[M+Na-2H]- 443.99417 198.0
[M]+ 423.01895 193.2
[M]- 423.02005 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

No literature data available for this compound.

Patent stripe

patents stripe