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]+ 396.00518 181.9
[M+Na]+ 417.98712 192.7
[M-H]- 393.99062 187.1
[M+NH4]+ 413.03172 192.5
[M+K]+ 433.96106 186.5
[M+H-H2O]+ 377.99516 175.3
[M+HCOO]- 439.99610 193.9
[M+CH3COO]- 454.01175 216.3
[M+Na-2H]- 415.97257 188.1
[M]+ 394.99735 187.7
[M]- 394.99845 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.