CID 472813

81777-48-2

Structural Information

Molecular Formula

C₁₀H₁₂ClN₅O₃

SMILES

CC(=O)OCCOCN1C=NC2=C1N=C(N=C2Cl)N

InChI

InChI=1S/C10H12ClN5O3/c1-6(17)19-3-2-18-5-16-4-13-7-8(11)14-10(12)15-9(7)16/h4H,2-3,5H2,1H3,(H2,12,14,15)

InChIKey

RAEGIEVTUAVTJO-UHFFFAOYSA-N

Compound name

2-[(2-amino-6-chloropurin-9-yl)methoxy]ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 5
Patents: 285.06287 Da
Monoisotopic Mass: 0.4
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]+	286.07015	159.2
[M+Na]+	308.05209	170.7
[M-H]-	284.05559	159.0
[M+NH4]+	303.09669	173.2
[M+K]+	324.02603	166.7
[M+H-H2O]+	268.06013	150.6
[M+HCOO]-	330.06107	175.6
[M+CH3COO]-	344.07672	199.7
[M+Na-2H]-	306.03754	164.1
[M]+	285.06232	166.5
[M]-	285.06342	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe