CID 420609

24346-14-3

Structural Information

Molecular Formula

C₁₇H₁₄Cl₂N₄O

SMILES

C1=CC=C(C=C1)OCC2=C(C(=NC(=N2)N)N)C3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C17H14Cl2N4O/c18-12-7-6-10(8-13(12)19)15-14(22-17(21)23-16(15)20)9-24-11-4-2-1-3-5-11/h1-8H,9H2,(H4,20,21,22,23)

InChIKey

NUEBHCUPBNZIFS-UHFFFAOYSA-N

Compound name

5-(3,4-dichlorophenyl)-6-(phenoxymethyl)pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 360.05447 Da
Monoisotopic Mass: 3.9
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]+	361.06175	182.3
[M+Na]+	383.04369	192.7
[M-H]-	359.04719	188.1
[M+NH4]+	378.08829	192.7
[M+K]+	399.01763	184.4
[M+H-H2O]+	343.05173	172.7
[M+HCOO]-	405.05267	195.3
[M+CH3COO]-	419.06832	192.2
[M+Na-2H]-	381.02914	185.2
[M]+	360.05392	184.5
[M]-	360.05502	184.5

Literature stripe

literature stripe

Patent stripe

patents stripe