CID 363515

Nsc628447

Structural Information

Molecular Formula
C13H11NO5
SMILES
CC(=O)OCC1=NC2=C(C=C1)C(=O)C(=CC2=O)OC
InChI
InChI=1S/C13H11NO5/c1-7(15)19-6-8-3-4-9-12(14-8)10(16)5-11(18-2)13(9)17/h3-5H,6H2,1-2H3
InChIKey
HKXLKBRTRRAZOD-UHFFFAOYSA-N
Compound name
(6-methoxy-5,8-dioxoquinolin-2-yl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.06372 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.07100 152.5
[M+Na]+ 284.05294 162.5
[M-H]- 260.05644 156.4
[M+NH4]+ 279.09754 169.4
[M+K]+ 300.02688 160.6
[M+H-H2O]+ 244.06098 145.5
[M+HCOO]- 306.06192 173.5
[M+CH3COO]- 320.07757 196.8
[M+Na-2H]- 282.03839 157.3
[M]+ 261.06317 157.8
[M]- 261.06427 157.8
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

No patent data available for this compound.