CID 516694

Chembl176882

Structural Information

Molecular Formula

C₁₃H₁₆N₄

SMILES

CC1=C(C(=NC(=N1)N)N)CCC2=CC=CC=C2

InChI

InChI=1S/C13H16N4/c1-9-11(12(14)17-13(15)16-9)8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H4,14,15,16,17)

InChIKey

DEKOYQQFSHJGJR-UHFFFAOYSA-N

Compound name

6-methyl-5-(2-phenylethyl)pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 228.1375 Da
Monoisotopic Mass: 2.1
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]+	229.14478	153.6
[M+Na]+	251.12672	162.0
[M-H]-	227.13022	157.3
[M+NH4]+	246.17132	168.3
[M+K]+	267.10066	156.9
[M+H-H2O]+	211.13476	144.7
[M+HCOO]-	273.13570	176.6
[M+CH3COO]-	287.15135	196.4
[M+Na-2H]-	249.11217	159.0
[M]+	228.13695	151.3
[M]-	228.13805	151.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.