CID 3162461

7-(thiophen-2-yl)-2h,3h-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid

Structural Information

Molecular Formula
C16H11NO4S
SMILES
C1COC2=C(O1)C=C3C(=CC(=NC3=C2)C4=CC=CS4)C(=O)O
InChI
InChI=1S/C16H11NO4S/c18-16(19)10-6-12(15-2-1-5-22-15)17-11-8-14-13(7-9(10)11)20-3-4-21-14/h1-2,5-8H,3-4H2,(H,18,19)
InChIKey
KFQATEOFTMUMAN-UHFFFAOYSA-N
Compound name
7-thiophen-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

313.0409 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.04818 165.5
[M+Na]+ 336.03012 175.7
[M-H]- 312.03362 173.6
[M+NH4]+ 331.07472 179.9
[M+K]+ 352.00406 173.4
[M+H-H2O]+ 296.03816 159.3
[M+HCOO]- 358.03910 179.0
[M+CH3COO]- 372.05475 177.6
[M+Na-2H]- 334.01557 170.2
[M]+ 313.04035 170.3
[M]- 313.04145 170.3
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.