CID 80663785

9-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-9h-purin-6-amine

Structural Information

Molecular Formula

C₁₁H₁₀ClN₇

SMILES

CC1=CC(=NC(=N1)CN2C=NC3=C(N=CN=C32)N)Cl

InChI

InChI=1S/C11H10ClN7/c1-6-2-7(12)18-8(17-6)3-19-5-16-9-10(13)14-4-15-11(9)19/h2,4-5H,3H2,1H3,(H2,13,14,15)

InChIKey

XLKVTYBBRQZTCK-UHFFFAOYSA-N

Compound name

9-[(4-chloro-6-methylpyrimidin-2-yl)methyl]purin-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.06863 Da
Monoisotopic Mass: 1.2
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]+	276.075906	161.9
[M+Na]+	298.057848	175.6
[M-H]-	274.061354	162.4
[M+NH4]+	293.102453	173.4
[M+K]+	314.031788	168.2
[M+H-H2O]+	258.065890	151.0
[M+HCOO]-	320.066831	176.4
[M+CH3COO]-	334.082481	173.0
[M+Na-2H]-	296.043296	168.3
[M]+	275.06808142	165.5
[M]-	275.06917858	165.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.