CID 15785

1325-16-2

Structural Information

Molecular Formula
C17H12N2O9S2
SMILES
C1=CC=C(C(=C1)C(=O)O)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C17H12N2O9S2/c20-16-14(30(26,27)28)8-9-7-10(29(23,24)25)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21)22/h1-8,20H,(H,21,22)(H,23,24,25)(H,26,27,28)
InChIKey
OJWUCETZRVOXJF-UHFFFAOYSA-N
Compound name
2-[(2-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

11
Patents

451.9984 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.00568 194.5
[M+Na]+ 474.98762 202.6
[M+NH4]+ 470.03222 197.0
[M+K]+ 490.96156 198.1
[M-H]- 450.99112 194.0
[M+Na-2H]- 472.97307 198.7
[M]+ 451.99785 196.0
[M]- 451.99895 196.0
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