CID 516680

Chembl369501

Structural Information

Molecular Formula

C₁₁H₁₂ClN₅

SMILES

C1=CC=C(C(=C1)CNC2=CN=C(N=C2N)N)Cl

InChI

InChI=1S/C11H12ClN5/c12-8-4-2-1-3-7(8)5-15-9-6-16-11(14)17-10(9)13/h1-4,6,15H,5H2,(H4,13,14,16,17)

InChIKey

FDPHZPJAQRHPPY-UHFFFAOYSA-N

Compound name

5-N-[(2-chlorophenyl)methyl]pyrimidine-2,4,5-triamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 249.07812 Da
Monoisotopic Mass: 1.6
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]+	250.085396	154.8
[M+Na]+	272.067338	163.8
[M-H]-	248.070844	158.4
[M+NH4]+	267.111943	169.1
[M+K]+	288.041278	157.6
[M+H-H2O]+	232.075380	146.4
[M+HCOO]-	294.076321	174.7
[M+CH3COO]-	308.091971	166.2
[M+Na-2H]-	270.052786	161.1
[M]+	249.07757142	153.1
[M]-	249.07866858	153.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.