CID 46215799

Gsk256073

Structural Information

Molecular Formula

C₁₀H₁₃ClN₄O₂

SMILES

CCCCCN1C2=C(C(=O)NC1=O)NC(=N2)Cl

InChI

InChI=1S/C10H13ClN4O2/c1-2-3-4-5-15-7-6(12-9(11)13-7)8(16)14-10(15)17/h2-5H2,1H3,(H,12,13)(H,14,16,17)

InChIKey

CGAMDQCXAAOFSR-UHFFFAOYSA-N

Compound name

8-chloro-3-pentyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 177
Patents: 256.0727 Da
Monoisotopic Mass: 2.3
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]+	257.07998	154.3
[M+Na]+	279.06192	167.5
[M-H]-	255.06542	151.9
[M+NH4]+	274.10652	169.1
[M+K]+	295.03586	160.4
[M+H-H2O]+	239.06996	146.9
[M+HCOO]-	301.07090	168.2
[M+CH3COO]-	315.08655	188.7
[M+Na-2H]-	277.04737	158.7
[M]+	256.07215	158.5
[M]-	256.07325	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe