CID 69457957

936801-41-1

Structural Information

Molecular Formula

C₁₀H₁₁NO₄

SMILES

CCOC(=O)C1=CC(=C(N=C1)C)C(=O)O

InChI

InChI=1S/C10H11NO4/c1-3-15-10(14)7-4-8(9(12)13)6(2)11-5-7/h4-5H,3H2,1-2H3,(H,12,13)

InChIKey

MSQHZKSFFAUENN-UHFFFAOYSA-N

Compound name

5-ethoxycarbonyl-2-methylpyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 209.0688 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	210.076076	142.3
[M+Na]+	232.058018	150.7
[M-H]-	208.061524	143.8
[M+NH4]+	227.102623	159.4
[M+K]+	248.031958	149.5
[M+H-H2O]+	192.066060	136.0
[M+HCOO]-	254.067001	163.1
[M+CH3COO]-	268.082651	184.2
[M+Na-2H]-	230.043466	145.9
[M]+	209.06825142	145.1
[M]-	209.06934858	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe