CID 95065

Purine, 6-(phenylthio)-

Structural Information

Molecular Formula

C₁₁H₈N₄S

SMILES

C1=CC=C(C=C1)SC2=NC=NC3=C2NC=N3

InChI

InChI=1S/C11H8N4S/c1-2-4-8(5-3-1)16-11-9-10(13-6-12-9)14-7-15-11/h1-7H,(H,12,13,14,15)

InChIKey

CTDPZFBZKUUAED-UHFFFAOYSA-N

Compound name

6-phenylsulfanyl-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 17
Patents: 228.04697 Da
Monoisotopic Mass: 2.7
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]+	229.05425	145.7
[M+Na]+	251.03619	161.7
[M+NH4]+	246.08079	154.5
[M+K]+	267.01013	153.6
[M-H]-	227.03969	148.7
[M+Na-2H]-	249.02164	155.1
[M]+	228.04642	149.4
[M]-	228.04752	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe