CID 3010945

Chembl109258

Structural Information

Molecular Formula
C11H13NO6
SMILES
CCN(CC)C(=O)C1=CC(=O)C(=C(O1)C(=O)O)O
InChI
InChI=1S/C11H13NO6/c1-3-12(4-2)10(15)7-5-6(13)8(14)9(18-7)11(16)17/h5,14H,3-4H2,1-2H3,(H,16,17)
InChIKey
KHHASRFLQOPIJF-UHFFFAOYSA-N
Compound name
6-(diethylcarbamoyl)-3-hydroxy-4-oxopyran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

255.07428 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.08156 152.0
[M+Na]+ 278.06350 159.7
[M-H]- 254.06700 155.8
[M+NH4]+ 273.10810 166.9
[M+K]+ 294.03744 160.6
[M+H-H2O]+ 238.07154 145.6
[M+HCOO]- 300.07248 173.4
[M+CH3COO]- 314.08813 196.0
[M+Na-2H]- 276.04895 154.4
[M]+ 255.07373 156.4
[M]- 255.07483 156.4
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.