CID 4141645

4-(3-methylphenyl)-2-pyrimidinamine

Structural Information

Molecular Formula

C₁₁H₁₁N₃

SMILES

CC1=CC(=CC=C1)C2=NC(=NC=C2)N

InChI

InChI=1S/C11H11N3/c1-8-3-2-4-9(7-8)10-5-6-13-11(12)14-10/h2-7H,1H3,(H2,12,13,14)

InChIKey

RBSPVLOREUTISS-UHFFFAOYSA-N

Compound name

4-(3-methylphenyl)pyrimidin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 185.09529 Da
Monoisotopic Mass: 1.9
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]+	186.102566	139.9
[M+Na]+	208.084508	149.0
[M-H]-	184.088014	144.0
[M+NH4]+	203.129113	156.6
[M+K]+	224.058448	144.9
[M+H-H2O]+	168.092550	131.5
[M+HCOO]-	230.093491	163.1
[M+CH3COO]-	244.109141	152.9
[M+Na-2H]-	206.069956	147.7
[M]+	185.09474142	138.0
[M]-	185.09583858	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe