CID 2811783

Oprea1_698322

Structural Information

Molecular Formula

C₁₆H₁₇N₃O₆

SMILES

COC1=CC=C(C=C1)OCC(CNC(=O)C2=NC=CN=C2C(=O)O)O

InChI

InChI=1S/C16H17N3O6/c1-24-11-2-4-12(5-3-11)25-9-10(20)8-19-15(21)13-14(16(22)23)18-7-6-17-13/h2-7,10,20H,8-9H2,1H3,(H,19,21)(H,22,23)

InChIKey

SVXFEHNBNMRMHF-UHFFFAOYSA-N

Compound name

3-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]carbamoyl]pyrazine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 347.11172 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]+	348.118996	176.7
[M+Na]+	370.100938	181.2
[M-H]-	346.104444	178.0
[M+NH4]+	365.145543	184.5
[M+K]+	386.074878	179.2
[M+H-H2O]+	330.108980	166.9
[M+HCOO]-	392.109921	194.3
[M+CH3COO]-	406.125571	209.3
[M+Na-2H]-	368.086386	179.0
[M]+	347.11117142	179.0
[M]-	347.11226858	179.0

Literature stripe

literature stripe

Patent stripe

patents stripe