CID 9949313

172529-93-0

Structural Information

Molecular Formula

C₁₂H₁₄ClN₅O₄

SMILES

COC(=O)C(CCN1C=NC2=C1N=C(N=C2Cl)N)C(=O)OC

InChI

InChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-7-8(13)16-12(14)17-9(7)18/h5-6H,3-4H2,1-2H3,(H2,14,16,17)

InChIKey

SALNWJHEVGXTER-UHFFFAOYSA-N

Compound name

dimethyl 2-[2-(2-amino-6-chloropurin-9-yl)ethyl]propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 327.07343 Da
Monoisotopic Mass: 0.9
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]+	328.08071	169.2
[M+Na]+	350.06265	179.4
[M-H]-	326.06615	169.2
[M+NH4]+	345.10725	181.3
[M+K]+	366.03659	176.2
[M+H-H2O]+	310.07069	160.8
[M+HCOO]-	372.07163	183.6
[M+CH3COO]-	386.08728	208.1
[M+Na-2H]-	348.04810	171.3
[M]+	327.07288	176.8
[M]-	327.07398	176.8

Literature stripe

literature stripe

Patent stripe

patents stripe