CID 135470383

Chembl140065

Structural Information

Molecular Formula
C19H15NO4
SMILES
COC1=C(C=CC(=C1)/C=C/C2=NC3=C(C=CC(=C3)C(=O)O)C=C2)O
InChI
InChI=1S/C19H15NO4/c1-24-18-10-12(3-9-17(18)21)2-7-15-8-6-13-4-5-14(19(22)23)11-16(13)20-15/h2-11,21H,1H3,(H,22,23)/b7-2+
InChIKey
UTAPPJLVIPXEDD-FARCUNLSSA-N
Compound name
2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]quinoline-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

321.1001 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.10738 174.0
[M+Na]+ 344.08932 182.4
[M-H]- 320.09282 178.1
[M+NH4]+ 339.13392 186.5
[M+K]+ 360.06326 176.8
[M+H-H2O]+ 304.09736 165.3
[M+HCOO]- 366.09830 192.1
[M+CH3COO]- 380.11395 204.3
[M+Na-2H]- 342.07477 177.8
[M]+ 321.09955 175.5
[M]- 321.10065 175.5
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

patents stripe