CID 3010944

Chembl321642

Structural Information

Molecular Formula
C9H9NO6
SMILES
CCNC(=O)C1=CC(=O)C(=C(O1)C(=O)O)O
InChI
InChI=1S/C9H9NO6/c1-2-10-8(13)5-3-4(11)6(12)7(16-5)9(14)15/h3,12H,2H2,1H3,(H,10,13)(H,14,15)
InChIKey
PUVCLGONOUXELV-UHFFFAOYSA-N
Compound name
6-(ethylcarbamoyl)-3-hydroxy-4-oxopyran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

227.04298 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.05026 143.6
[M+Na]+ 250.03220 151.9
[M-H]- 226.03570 146.2
[M+NH4]+ 245.07680 158.8
[M+K]+ 266.00614 151.7
[M+H-H2O]+ 210.04024 137.5
[M+HCOO]- 272.04118 165.0
[M+CH3COO]- 286.05683 186.7
[M+Na-2H]- 248.01765 147.6
[M]+ 227.04243 146.0
[M]- 227.04353 146.0
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.