CID 3010159

112089-03-9

Structural Information

Molecular Formula

C₁₄H₁₄ClN₅

SMILES

CN(C)C1=NC=NC2=C1N=CN2CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C14H14ClN5/c1-19(2)13-12-14(17-8-16-13)20(9-18-12)7-10-3-5-11(15)6-4-10/h3-6,8-9H,7H2,1-2H3

InChIKey

WJVHKSQKRSCRIQ-UHFFFAOYSA-N

Compound name

9-[(4-chlorophenyl)methyl]-N,N-dimethylpurin-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 2
Patents: 287.09378 Da
Monoisotopic Mass: 3.1
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]+	288.10106	164.5
[M+Na]+	310.08300	176.2
[M-H]-	286.08650	168.8
[M+NH4]+	305.12760	179.0
[M+K]+	326.05694	170.3
[M+H-H2O]+	270.09104	154.0
[M+HCOO]-	332.09198	182.1
[M+CH3COO]-	346.10763	176.6
[M+Na-2H]-	308.06845	170.8
[M]+	287.09323	170.2
[M]-	287.09433	170.2

Literature stripe

literature stripe

Patent stripe

patents stripe