CID 470507

Chembl340414

Structural Information

Molecular Formula

C₁₂H₁₂ClN₃O

SMILES

CC1=CC(=CC=C1)COC2=NC(=CC(=N2)Cl)N

InChI

InChI=1S/C12H12ClN3O/c1-8-3-2-4-9(5-8)7-17-12-15-10(13)6-11(14)16-12/h2-6H,7H2,1H3,(H2,14,15,16)

InChIKey

UYKAJHPFUAEHPN-UHFFFAOYSA-N

Compound name

6-chloro-2-[(3-methylphenyl)methoxy]pyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 249.0669 Da
Monoisotopic Mass: 3.0
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]+	250.074176	153.9
[M+Na]+	272.056118	164.1
[M-H]-	248.059624	157.9
[M+NH4]+	267.100723	169.1
[M+K]+	288.030058	158.6
[M+H-H2O]+	232.064160	145.7
[M+HCOO]-	294.065101	172.3
[M+CH3COO]-	308.080751	194.8
[M+Na-2H]-	270.041566	159.9
[M]+	249.06635142	156.3
[M]-	249.06744858	156.3

Literature stripe

literature stripe

Patent stripe

patents stripe