CID 469879

Chembl446672

Structural Information

Molecular Formula

C₁₁H₁₄N₆O₂

SMILES

COCCOCN1C(=C(C2=C(N=CN=C21)N)C#N)N

InChI

InChI=1S/C11H14N6O2/c1-18-2-3-19-6-17-10(14)7(4-12)8-9(13)15-5-16-11(8)17/h5H,2-3,6,14H2,1H3,(H2,13,15,16)

InChIKey

CLQXQQWKOGUSCI-UHFFFAOYSA-N

Compound name

4,6-diamino-7-(2-methoxyethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 262.11783 Da
Monoisotopic Mass: -0.1
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]+	263.12511	155.1
[M+Na]+	285.10705	166.1
[M-H]-	261.11055	154.4
[M+NH4]+	280.15165	168.0
[M+K]+	301.08099	162.6
[M+H-H2O]+	245.11509	139.5
[M+HCOO]-	307.11603	174.0
[M+CH3COO]-	321.13168	211.7
[M+Na-2H]-	283.09250	159.3
[M]+	262.11728	153.0
[M]-	262.11838	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe