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]+ 308.09175 168.0
[M+Na]+ 330.07369 175.8
[M-H]- 306.07719 175.0
[M+NH4]+ 325.11829 179.5
[M+K]+ 346.04763 173.5
[M+H-H2O]+ 290.08173 158.6
[M+HCOO]- 352.08267 182.7
[M+CH3COO]- 366.09832 178.7
[M+Na-2H]- 328.05914 175.5
[M]+ 307.08392 168.4
[M]- 307.08502 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.