CID 682378

2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid

Structural Information

Molecular Formula
C18H13NO4
SMILES
C1COC2=C(O1)C=CC(=C2)C3=NC4=CC=CC=C4C(=C3)C(=O)O
InChI
InChI=1S/C18H13NO4/c20-18(21)13-10-15(19-14-4-2-1-3-12(13)14)11-5-6-16-17(9-11)23-8-7-22-16/h1-6,9-10H,7-8H2,(H,20,21)
InChIKey
ICBSLSGMOTUPAX-UHFFFAOYSA-N
Compound name
2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

307.08447 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.091746 168.0
[M+Na]+ 330.073688 175.8
[M-H]- 306.077194 175.0
[M+NH4]+ 325.118293 179.5
[M+K]+ 346.047628 173.5
[M+H-H2O]+ 290.081730 158.6
[M+HCOO]- 352.082671 182.7
[M+CH3COO]- 366.098321 178.7
[M+Na-2H]- 328.059136 175.5
[M]+ 307.08392142 168.4
[M]- 307.08501858 168.4
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