CID 22309606

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

Structural Information

Molecular Formula

C₁₂H₉ClN₄O

SMILES

COC1=CC=C(C=C1)C2=C3C(=NC(=N2)Cl)N=CN3

InChI

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

InChIKey

GNHACDOTQKVWAU-UHFFFAOYSA-N

Compound name

2-chloro-6-(4-methoxyphenyl)-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 260.04648 Da
Monoisotopic Mass: 2.7
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]+	261.053756	154.7
[M+Na]+	283.035698	167.5
[M-H]-	259.039204	156.6
[M+NH4]+	278.080303	169.3
[M+K]+	299.009638	160.6
[M+H-H2O]+	243.043740	145.4
[M+HCOO]-	305.044681	170.2
[M+CH3COO]-	319.060331	166.9
[M+Na-2H]-	281.021146	161.7
[M]+	260.04593142	158.7
[M]-	260.04702858	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe