CID 135666485

Einecs 271-141-5

Structural Information

Molecular Formula
C15H10ClN3O6S
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)N2)N=NC3=C(C(=CC(=C3)Cl)S(=O)(=O)O)O)O
InChI
InChI=1S/C15H10ClN3O6S/c16-7-5-10(14(21)11(6-7)26(23,24)25)18-19-12-13(20)8-3-1-2-4-9(8)17-15(12)22/h1-6,21H,(H2,17,20,22)(H,23,24,25)
InChIKey
UIPCUXKXNJSXGM-UHFFFAOYSA-N
Compound name
5-chloro-2-hydroxy-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

394.9979 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.005176 181.9
[M+Na]+ 417.987118 192.7
[M-H]- 393.990624 187.1
[M+NH4]+ 413.031723 192.5
[M+K]+ 433.961058 186.5
[M+H-H2O]+ 377.995160 175.3
[M+HCOO]- 439.996101 193.9
[M+CH3COO]- 454.011751 216.3
[M+Na-2H]- 415.972566 188.1
[M]+ 394.99735142 187.7
[M]- 394.99844858 187.7
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.