CID 364698

Nsc631350

Structural Information

Molecular Formula
C16H11N3O7S
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)N=NC3=C(C=CC(=C3)C(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C16H11N3O7S/c20-12-4-3-8(16(22)23)6-10(12)18-19-11-7-13(27(24,25)26)9-2-1-5-17-14(9)15(11)21/h1-7,20-21H,(H,22,23)(H,24,25,26)
InChIKey
CJMQYXBJSQNLPT-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.03177 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.03905 182.0
[M+Na]+ 412.02099 190.0
[M-H]- 388.02449 186.5
[M+NH4]+ 407.06559 191.1
[M+K]+ 427.99493 186.2
[M+H-H2O]+ 372.02903 173.9
[M+HCOO]- 434.02997 197.1
[M+CH3COO]- 448.04562 217.6
[M+Na-2H]- 410.00644 188.2
[M]+ 389.03122 186.1
[M]- 389.03232 186.1
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.