CID 189901

125802-42-8

Structural Information

Molecular Formula

C₁₉H₁₆ClN₅

SMILES

CC1=CC=C(C=C1)CN2C=NC3=C(N=C(N=C32)Cl)NC4=CC=CC=C4

InChI

InChI=1S/C19H16ClN5/c1-13-7-9-14(10-8-13)11-25-12-21-16-17(23-19(20)24-18(16)25)22-15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,22,23,24)

InChIKey

OYEKUVZUFASBGC-UHFFFAOYSA-N

Compound name

2-chloro-9-[(4-methylphenyl)methyl]-N-phenylpurin-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 349.10944 Da
Monoisotopic Mass: 4.8
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]+	350.11672	182.2
[M+Na]+	372.09866	193.6
[M-H]-	348.10216	188.1
[M+NH4]+	367.14326	193.1
[M+K]+	388.07260	184.6
[M+H-H2O]+	332.10670	170.2
[M+HCOO]-	394.10764	198.6
[M+CH3COO]-	408.12329	192.6
[M+Na-2H]-	370.08411	187.9
[M]+	349.10889	186.2
[M]-	349.10999	186.2

Literature stripe

literature stripe

Patent stripe

patents stripe