CID 96786

6-chloro-9-(4-methoxyphenyl)-9h-purine

Structural Information

Molecular Formula

C₁₂H₉ClN₄O

SMILES

COC1=CC=C(C=C1)N2C=NC3=C2N=CN=C3Cl

InChI

InChI=1S/C12H9ClN4O/c1-18-9-4-2-8(3-5-9)17-7-16-10-11(13)14-6-15-12(10)17/h2-7H,1H3

InChIKey

BBGNCJAADRAEKV-UHFFFAOYSA-N

Compound name

6-chloro-9-(4-methoxyphenyl)purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 260.04648 Da
Monoisotopic Mass: 2.6
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]+	261.05376	154.1
[M+Na]+	283.03570	171.9
[M+NH4]+	278.08030	162.4
[M+K]+	299.00964	165.4
[M-H]-	259.03920	157.1
[M+Na-2H]-	281.02115	163.8
[M]+	260.04593	157.9
[M]-	260.04703	157.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe