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]+ 314.048176 165.5
[M+Na]+ 336.030118 175.7
[M-H]- 312.033624 173.6
[M+NH4]+ 331.074723 179.9
[M+K]+ 352.004058 173.4
[M+H-H2O]+ 296.038160 159.3
[M+HCOO]- 358.039101 179.0
[M+CH3COO]- 372.054751 177.6
[M+Na-2H]- 334.015566 170.2
[M]+ 313.04035142 170.3
[M]- 313.04144858 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.