CID 516673

Chembl367308

Structural Information

Molecular Formula

C₁₁H₁₀Cl₂N₄O

SMILES

C1=CC(=C(C(=C1)Cl)COC2=CN=C(N=C2N)N)Cl

InChI

InChI=1S/C11H10Cl2N4O/c12-7-2-1-3-8(13)6(7)5-18-9-4-16-11(15)17-10(9)14/h1-4H,5H2,(H4,14,15,16,17)

InChIKey

CUPZKSSPYUFLOD-UHFFFAOYSA-N

Compound name

5-[(2,6-dichlorophenyl)methoxy]pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 284.02316 Da
Monoisotopic Mass: 2.2
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]+	285.03044	160.1
[M+Na]+	307.01238	170.9
[M-H]-	283.01588	163.2
[M+NH4]+	302.05698	173.9
[M+K]+	322.98632	164.3
[M+H-H2O]+	267.02042	152.6
[M+HCOO]-	329.02136	174.0
[M+CH3COO]-	343.03701	201.9
[M+Na-2H]-	304.99783	164.3
[M]+	284.02261	162.0
[M]-	284.02371	162.0

Literature stripe

literature stripe

Patent stripe

patents stripe