CID 113709

63680-65-9

Structural Information

Molecular Formula
C17H14N2O6S
SMILES
C1=CC=C(C=C1)C(C(=O)NC2=CC(=C3C=CC=NC3=C2O)S(=O)(=O)O)O
InChI
InChI=1S/C17H14N2O6S/c20-15(10-5-2-1-3-6-10)17(22)19-12-9-13(26(23,24)25)11-7-4-8-18-14(11)16(12)21/h1-9,15,20-21H,(H,19,22)(H,23,24,25)
InChIKey
KFVRFKZDJUSUJI-UHFFFAOYSA-N
Compound name
8-hydroxy-7-[(2-hydroxy-2-phenylacetyl)amino]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.05725 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.06453 180.0
[M+Na]+ 397.04647 186.3
[M-H]- 373.04997 182.5
[M+NH4]+ 392.09107 189.1
[M+K]+ 413.02041 181.7
[M+H-H2O]+ 357.05451 172.5
[M+HCOO]- 419.05545 191.2
[M+CH3COO]- 433.07110 209.4
[M+Na-2H]- 395.03192 184.7
[M]+ 374.05670 181.4
[M]- 374.05780 181.4
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.