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]+ 328.08156 169.2
[M+Na]+ 350.06350 176.6
[M-H]- 326.06700 172.5
[M+NH4]+ 345.10810 181.4
[M+K]+ 366.03744 174.9
[M+H-H2O]+ 310.07154 161.6
[M+HCOO]- 372.07248 182.8
[M+CH3COO]- 386.08813 209.2
[M+Na-2H]- 348.04895 172.2
[M]+ 327.07373 171.5
[M]- 327.07483 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.