CID 488743

N2-(4-chlorophenyl)-6-[(2,6-dichlorophenyl)methyl]pyrimidine-2,4-diamine

Structural Information

Molecular Formula

C₁₇H₁₃Cl₃N₄

SMILES

C1=CC(=C(C(=C1)Cl)CC2=CC(=NC(=N2)NC3=CC=C(C=C3)Cl)N)Cl

InChI

InChI=1S/C17H13Cl3N4/c18-10-4-6-11(7-5-10)22-17-23-12(9-16(21)24-17)8-13-14(19)2-1-3-15(13)20/h1-7,9H,8H2,(H3,21,22,23,24)

InChIKey

APIXWEIWGFVJJG-UHFFFAOYSA-N

Compound name

2-N-(4-chlorophenyl)-6-[(2,6-dichlorophenyl)methyl]pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 378.02057 Da
Monoisotopic Mass: 5.6
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]+	379.027846	184.4
[M+Na]+	401.009788	194.6
[M-H]-	377.013294	188.9
[M+NH4]+	396.054393	194.4
[M+K]+	416.983728	185.7
[M+H-H2O]+	361.017830	175.1
[M+HCOO]-	423.018771	192.1
[M+CH3COO]-	437.034421	193.3
[M+Na-2H]-	398.995236	187.0
[M]+	378.02002142	186.5
[M]-	378.02111858	186.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.