CID 135446920

Khd227

Structural Information

Molecular Formula
C19H13NO6
SMILES
C1=CC(=C(C=C1/C=C/C2=NC3=CC(=CC(=C3C=C2)C(=O)O)C(=O)O)O)O
InChI
InChI=1S/C19H13NO6/c21-16-6-2-10(7-17(16)22)1-3-12-4-5-13-14(19(25)26)8-11(18(23)24)9-15(13)20-12/h1-9,21-22H,(H,23,24)(H,25,26)/b3-1+
InChIKey
PAZPRLRICKPVGA-HNQUOIGGSA-N
Compound name
2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]quinoline-5,7-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

351.07428 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.08156 178.5
[M+Na]+ 374.06350 186.2
[M-H]- 350.06700 180.2
[M+NH4]+ 369.10810 188.1
[M+K]+ 390.03744 180.9
[M+H-H2O]+ 334.07154 170.4
[M+HCOO]- 396.07248 192.9
[M+CH3COO]- 410.08813 206.4
[M+Na-2H]- 372.04895 179.8
[M]+ 351.07373 178.4
[M]- 351.07483 178.4
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