CID 454903

3,5,8-triaco-1acquin4one

Structural Information

Molecular Formula
C17H15NO8
SMILES
CC(=O)N1C=C(C(=O)C2=C(C=CC(=C21)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C17H15NO8/c1-8(19)18-7-14(26-11(4)22)17(23)15-12(24-9(2)20)5-6-13(16(15)18)25-10(3)21/h5-7H,1-4H3
InChIKey
UUWPCVCOMUFZMU-UHFFFAOYSA-N
Compound name
(1-acetyl-3,8-diacetyloxy-4-oxoquinolin-5-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.07977 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.08705 172.4
[M+Na]+ 384.06899 181.6
[M-H]- 360.07249 176.5
[M+NH4]+ 379.11359 184.9
[M+K]+ 400.04293 181.6
[M+H-H2O]+ 344.07703 165.0
[M+HCOO]- 406.07797 191.2
[M+CH3COO]- 420.09362 215.9
[M+Na-2H]- 382.05444 172.7
[M]+ 361.07922 181.7
[M]- 361.08032 181.7
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.