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]+ 182.08118 135.5
[M+Na]+ 204.06312 145.1
[M-H]- 180.06662 136.0
[M+NH4]+ 199.10772 153.4
[M+K]+ 220.03706 142.2
[M+H-H2O]+ 164.07116 130.0
[M+HCOO]- 226.07210 155.8
[M+CH3COO]- 240.08775 177.7
[M+Na-2H]- 202.04857 139.5
[M]+ 181.07335 135.7
[M]- 181.07445 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.