CID 3001750

Chembl332925

Structural Information

Molecular Formula

C₁₀H₁₄N₆OS

SMILES

CCOCN1C(=C(C2=C(N=CN=C21)N)C(=S)N)N

InChI

InChI=1S/C10H14N6OS/c1-2-17-4-16-8(12)6(9(13)18)5-7(11)14-3-15-10(5)16/h3H,2,4,12H2,1H3,(H2,13,18)(H2,11,14,15)

InChIKey

REHSOKAYQJUWAU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 266.09497 Da
Monoisotopic Mass: 0.2
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]+	267.10225	157.1
[M+Na]+	289.08419	167.8
[M-H]-	265.08769	157.9
[M+NH4]+	284.12879	172.3
[M+K]+	305.05813	162.7
[M+H-H2O]+	249.09223	149.6
[M+HCOO]-	311.09317	174.8
[M+CH3COO]-	325.10882	203.7
[M+Na-2H]-	287.06964	158.5
[M]+	266.09442	158.9
[M]-	266.09552	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe