CID 18524021

889939-68-8

Structural Information

Molecular Formula
C9H11NO3
SMILES
CCC1=C(C=C(C(=O)N1)C(=O)O)C
InChI
InChI=1S/C9H11NO3/c1-3-7-5(2)4-6(9(12)13)8(11)10-7/h4H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKey
KELKJKSNDLVFCV-UHFFFAOYSA-N
Compound name
6-ethyl-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

181.0739 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.081176 135.5
[M+Na]+ 204.063118 145.1
[M-H]- 180.066624 136.0
[M+NH4]+ 199.107723 153.4
[M+K]+ 220.037058 142.2
[M+H-H2O]+ 164.071160 130.0
[M+HCOO]- 226.072101 155.8
[M+CH3COO]- 240.087751 177.7
[M+Na-2H]- 202.048566 139.5
[M]+ 181.07335142 135.7
[M]- 181.07444858 135.7
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.