CID 2874795

23796-64-7

Structural Information

Molecular Formula
C12H9NO5
SMILES
C1COC2=C(O1)C=C3C(=C2)NC=C(C3=O)C(=O)O
InChI
InChI=1S/C12H9NO5/c14-11-6-3-9-10(18-2-1-17-9)4-8(6)13-5-7(11)12(15)16/h3-5H,1-2H2,(H,13,14)(H,15,16)
InChIKey
MHIFATZXRQSTSN-UHFFFAOYSA-N
Compound name
9-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinoline-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
Patents

247.04807 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.05535 148.3
[M+Na]+ 270.03729 157.2
[M-H]- 246.04079 151.4
[M+NH4]+ 265.08189 162.2
[M+K]+ 286.01123 155.8
[M+H-H2O]+ 230.04533 141.3
[M+HCOO]- 292.04627 162.8
[M+CH3COO]- 306.06192 160.1
[M+Na-2H]- 268.02274 156.7
[M]+ 247.04752 148.6
[M]- 247.04862 148.6
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