CID 70354348

1784875-09-7

Structural Information

Molecular Formula

C₉H₁₁NO₃

SMILES

CN1C=CC(=CC1=O)CCC(=O)O

InChI

InChI=1S/C9H11NO3/c1-10-5-4-7(6-8(10)11)2-3-9(12)13/h4-6H,2-3H2,1H3,(H,12,13)

InChIKey

MLGOQTYAPRIUTC-UHFFFAOYSA-N

Compound name

3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 181.0739 Da
Monoisotopic Mass: -0.3
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]+	182.081176	135.2
[M+Na]+	204.063118	144.3
[M-H]-	180.066624	136.7
[M+NH4]+	199.107723	153.5
[M+K]+	220.037058	142.2
[M+H-H2O]+	164.071160	129.1
[M+HCOO]-	226.072101	157.1
[M+CH3COO]-	240.087751	178.9
[M+Na-2H]-	202.048566	140.4
[M]+	181.07335142	136.8
[M]-	181.07444858	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe