CID 139594559

Bifenazat metabolite

Structural Information

Molecular Formula

C₂₁H₂₀N₂O₃

SMILES

CC(CC1=C(C=CC(=C1)C2=CC=CC=C2)OC)OC(=O)C3=NC=CN=C3

InChI

InChI=1S/C21H20N2O3/c1-15(26-21(24)19-14-22-10-11-23-19)12-18-13-17(8-9-20(18)25-2)16-6-4-3-5-7-16/h3-11,13-15H,12H2,1-2H3

InChIKey

CLMDYPSCRNDGRG-UHFFFAOYSA-N

Compound name

1-(2-methoxy-5-phenylphenyl)propan-2-yl pyrazine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 348.1474 Da
Monoisotopic Mass: 4.0
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]+	349.154676	183.8
[M+Na]+	371.136618	189.7
[M-H]-	347.140124	190.4
[M+NH4]+	366.181223	193.1
[M+K]+	387.110558	185.3
[M+H-H2O]+	331.144660	172.2
[M+HCOO]-	393.145601	202.9
[M+CH3COO]-	407.161251	212.8
[M+Na-2H]-	369.122066	186.9
[M]+	348.14685142	186.2
[M]-	348.14794858	186.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.