CID 3008638

Schembl14380911

Structural Information

Molecular Formula

C₁₆H₁₂Cl₂N₄

SMILES

C1=CC(=CC(=C1)Cl)NC2=NC(=NC=C2)NC3=CC(=CC=C3)Cl

InChI

InChI=1S/C16H12Cl2N4/c17-11-3-1-5-13(9-11)20-15-7-8-19-16(22-15)21-14-6-2-4-12(18)10-14/h1-10H,(H2,19,20,21,22)

InChIKey

YMTQYOUEJGAHFA-UHFFFAOYSA-N

Compound name

2-N,4-N-bis(3-chlorophenyl)pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 330.0439 Da
Monoisotopic Mass: 5.2
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]+	331.05118	172.6
[M+Na]+	353.03312	181.7
[M-H]-	329.03662	178.6
[M+NH4]+	348.07772	184.1
[M+K]+	369.00706	173.4
[M+H-H2O]+	313.04116	162.7
[M+HCOO]-	375.04210	186.9
[M+CH3COO]-	389.05775	182.9
[M+Na-2H]-	351.01857	179.5
[M]+	330.04335	174.2
[M]-	330.04445	174.2

Literature stripe

literature stripe

Patent stripe

patents stripe