CID 102114047

3-ethyl-2,5-pyrazinedipropanoic acid

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₄

SMILES

CCC1=NC(=CN=C1CCC(=O)O)CCC(=O)O

InChI

InChI=1S/C12H16N2O4/c1-2-9-10(4-6-12(17)18)13-7-8(14-9)3-5-11(15)16/h7H,2-6H2,1H3,(H,15,16)(H,17,18)

InChIKey

NSWUBRQHHXZJMQ-UHFFFAOYSA-N

Compound name

3-[5-(2-carboxyethyl)-6-ethylpyrazin-2-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 252.11101 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]+	253.118286	156.8
[M+Na]+	275.100228	163.7
[M-H]-	251.103734	154.9
[M+NH4]+	270.144833	169.8
[M+K]+	291.074168	160.9
[M+H-H2O]+	235.108270	149.3
[M+HCOO]-	297.109211	174.0
[M+CH3COO]-	311.124861	191.2
[M+Na-2H]-	273.085676	158.7
[M]+	252.11046142	158.9
[M]-	252.11155858	158.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.