CID 6475555

Chembl287903

Structural Information

Molecular Formula
C16H11NO3S
SMILES
C1=CC(=NC2=C1C=CC(=C2O)C(=O)O)/C=C/C3=CSC=C3
InChI
InChI=1S/C16H11NO3S/c18-15-13(16(19)20)6-3-11-2-5-12(17-14(11)15)4-1-10-7-8-21-9-10/h1-9,18H,(H,19,20)/b4-1+
InChIKey
YYMVOSVRYNIAHZ-DAFODLJHSA-N
Compound name
8-hydroxy-2-[(E)-2-thiophen-3-ylethenyl]quinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

297.04596 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.05324 165.7
[M+Na]+ 320.03518 176.1
[M-H]- 296.03868 170.7
[M+NH4]+ 315.07978 182.0
[M+K]+ 336.00912 169.7
[M+H-H2O]+ 280.04322 159.3
[M+HCOO]- 342.04416 182.2
[M+CH3COO]- 356.05981 177.5
[M+Na-2H]- 318.02063 167.5
[M]+ 297.04541 169.3
[M]- 297.04651 169.3
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

No patent data available for this compound.