CID 30823

Clonixeril

Structural Information

Molecular Formula

C₁₆H₁₇ClN₂O₄

SMILES

CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)OCC(CO)O

InChI

InChI=1S/C16H17ClN2O4/c1-10-13(17)5-2-6-14(10)19-15-12(4-3-7-18-15)16(22)23-9-11(21)8-20/h2-7,11,20-21H,8-9H2,1H3,(H,18,19)

InChIKey

SWYJYGCPTGKBDS-UHFFFAOYSA-N

Compound name

2,3-dihydroxypropyl 2-(3-chloro-2-methylanilino)pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1059
Patents: 336.08768 Da
Monoisotopic Mass: 2.8
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]+	337.094956	174.2
[M+Na]+	359.076898	181.1
[M-H]-	335.080404	177.1
[M+NH4]+	354.121503	185.7
[M+K]+	375.050838	176.1
[M+H-H2O]+	319.084940	166.6
[M+HCOO]-	381.085881	189.2
[M+CH3COO]-	395.101531	206.7
[M+Na-2H]-	357.062346	176.1
[M]+	336.08713142	177.3
[M]-	336.08822858	177.3

Literature stripe

literature stripe

Patent stripe

patents stripe