CID 3011669

Chembl221881

Structural Information

Molecular Formula

C₁₀H₁₀ClIN₄O₂

SMILES

CC(CN1C=NC2=C1N=C(N=C2Cl)I)OC(=O)C

InChI

InChI=1S/C10H10ClIN4O2/c1-5(18-6(2)17)3-16-4-13-7-8(11)14-10(12)15-9(7)16/h4-5H,3H2,1-2H3

InChIKey

RDRHNTZLYUANOF-UHFFFAOYSA-N

Compound name

1-(6-chloro-2-iodopurin-9-yl)propan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 379.9537 Da
Monoisotopic Mass: 2.0
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]+	380.96098	154.1
[M+Na]+	402.94292	159.1
[M-H]-	378.94642	147.6
[M+NH4]+	397.98752	164.6
[M+K]+	418.91686	161.0
[M+H-H2O]+	362.95096	142.8
[M+HCOO]-	424.95190	164.4
[M+CH3COO]-	438.96755	204.3
[M+Na-2H]-	400.92837	147.3
[M]+	379.95315	158.5
[M]-	379.95425	158.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.