CID 3001751

Schembl7703318

Structural Information

Molecular Formula

C₁₁H₁₆N₆O₂S

SMILES

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

InChI

InChI=1S/C11H16N6O2S/c1-18-2-3-19-5-17-9(13)7(10(14)20)6-8(12)15-4-16-11(6)17/h4H,2-3,5,13H2,1H3,(H2,14,20)(H2,12,15,16)

InChIKey

RWPOQIMOPKETQT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 296.10553 Da
Monoisotopic Mass: -0.3
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]+	297.11281	163.7
[M+Na]+	319.09475	173.6
[M-H]-	295.09825	164.3
[M+NH4]+	314.13935	177.6
[M+K]+	335.06869	168.9
[M+H-H2O]+	279.10279	155.9
[M+HCOO]-	341.10373	181.3
[M+CH3COO]-	355.11938	208.9
[M+Na-2H]-	317.08020	164.9
[M]+	296.10498	167.2
[M]-	296.10608	167.2

Literature stripe

literature stripe

Patent stripe

patents stripe