CID 3034512

9h-purine-6-thiol, 9-isopropyl-

Structural Information

Molecular Formula

C₈H₁₀N₄S

SMILES

CC(C)N1C=NC2=C1NC=NC2=S

InChI

InChI=1S/C8H10N4S/c1-5(2)12-4-11-6-7(12)9-3-10-8(6)13/h3-5H,1-2H3,(H,9,10,13)

InChIKey

WTCXEFRFVUGSIS-UHFFFAOYSA-N

Compound name

9-propan-2-yl-3H-purine-6-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 13
Patents: 194.06262 Da
Monoisotopic Mass: 0.8
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]+	195.06990	140.3
[M+Na]+	217.05184	153.8
[M+NH4]+	212.09644	147.9
[M+K]+	233.02578	147.7
[M-H]-	193.05534	140.2
[M+Na-2H]-	215.03729	145.3
[M]+	194.06207	142.5
[M]-	194.06317	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe