CID 16728053

4-(2-methyl-5-oxo-5a,9a-dihydrochromeno[2,3-b]pyridin-3-yl)-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C17H13NO6
SMILES
CC1=C(C=C2C(=O)C3C=CC=CC3OC2=N1)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H13NO6/c1-8-10(12(19)7-13(20)17(22)23)6-11-15(21)9-4-2-3-5-14(9)24-16(11)18-8/h2-6,9,14H,7H2,1H3,(H,22,23)
InChIKey
YHTFYUFNIZYBRS-UHFFFAOYSA-N
Compound name
4-(2-methyl-5-oxo-5a,9a-dihydrochromeno[2,3-b]pyridin-3-yl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.07428 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.081556 169.2
[M+Na]+ 350.063498 176.6
[M-H]- 326.067004 172.5
[M+NH4]+ 345.108103 181.4
[M+K]+ 366.037438 174.9
[M+H-H2O]+ 310.071540 161.6
[M+HCOO]- 372.072481 182.8
[M+CH3COO]- 386.088131 209.2
[M+Na-2H]- 348.048946 172.2
[M]+ 327.07373142 171.5
[M]- 327.07482858 171.5
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.