CID 8022644

104571-64-4

Structural Information

Molecular Formula
C16H16N2O6
SMILES
CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)NCCC(=O)O
InChI
InChI=1S/C16H16N2O6/c1-2-18-7-10(16(22)17-4-3-14(19)20)15(21)9-5-12-13(6-11(9)18)24-8-23-12/h5-7H,2-4,8H2,1H3,(H,17,22)(H,19,20)
InChIKey
YNEPUNBYKXNTIS-UHFFFAOYSA-N
Compound name
3-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

332.10083 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.108106 173.6
[M+Na]+ 355.090048 181.5
[M-H]- 331.093554 178.0
[M+NH4]+ 350.134653 186.2
[M+K]+ 371.063988 180.7
[M+H-H2O]+ 315.098090 166.7
[M+HCOO]- 377.099031 190.5
[M+CH3COO]- 391.114681 210.4
[M+Na-2H]- 353.075496 177.3
[M]+ 332.10028142 178.8
[M]- 332.10137858 178.8
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

patents stripe