CID 10291763

Chembl367335

Structural Information

Molecular Formula

C₁₉H₁₈ClN₃O₂

SMILES

CC1=CC(=C(C=C1)OC2=CN(C(=O)C(=N2)NC3=CC=C(C=C3)Cl)C)C

InChI

InChI=1S/C19H18ClN3O2/c1-12-4-9-16(13(2)10-12)25-17-11-23(3)19(24)18(22-17)21-15-7-5-14(20)6-8-15/h4-11H,1-3H3,(H,21,22)

InChIKey

XKTYFOXFQRIREG-UHFFFAOYSA-N

Compound name

3-(4-chloroanilino)-5-(2,4-dimethylphenoxy)-1-methylpyrazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 355.10876 Da
Monoisotopic Mass: 3.9
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]+	356.11604	183.9
[M+Na]+	378.09798	195.0
[M-H]-	354.10148	191.8
[M+NH4]+	373.14258	195.0
[M+K]+	394.07192	187.9
[M+H-H2O]+	338.10602	173.5
[M+HCOO]-	400.10696	201.9
[M+CH3COO]-	414.12261	217.3
[M+Na-2H]-	376.08343	187.2
[M]+	355.10821	189.0
[M]-	355.10931	189.0

Literature stripe

literature stripe

Patent stripe

patents stripe