CID 470506

Chembl338824

Structural Information

Molecular Formula

C₁₁H₁₀ClN₃O

SMILES

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

InChI

InChI=1S/C11H10ClN3O/c12-9-6-10(13)15-11(14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H2,13,14,15)

InChIKey

BUISFZQPCMDWPP-UHFFFAOYSA-N

Compound name

6-chloro-2-phenylmethoxypyrimidin-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 235.05124 Da
Monoisotopic Mass: 2.6
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]+	236.05852	148.9
[M+Na]+	258.04046	158.5
[M-H]-	234.04396	152.6
[M+NH4]+	253.08506	164.3
[M+K]+	274.01440	153.2
[M+H-H2O]+	218.04850	140.6
[M+HCOO]-	280.04944	167.5
[M+CH3COO]-	294.06509	161.2
[M+Na-2H]-	256.02591	156.1
[M]+	235.05069	150.4
[M]-	235.05179	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe