CID 95092

Purin-2-ol, 6-(benzylthio)-

Structural Information

Molecular Formula

C₁₂H₁₀N₄OS

SMILES

C1=CC=C(C=C1)CSC2=NC(=O)NC3=C2NC=N3

InChI

InChI=1S/C12H10N4OS/c17-12-15-10-9(13-7-14-10)11(16-12)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,13,14,15,16,17)

InChIKey

XKLXGBRBFJZZOP-UHFFFAOYSA-N

Compound name

6-benzylsulfanyl-3,7-dihydropurin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 258.05753 Da
Monoisotopic Mass: 2.1
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]+	259.064806	154.0
[M+Na]+	281.046748	166.2
[M-H]-	257.050254	155.1
[M+NH4]+	276.091353	167.9
[M+K]+	297.020688	158.6
[M+H-H2O]+	241.054790	146.2
[M+HCOO]-	303.055731	168.5
[M+CH3COO]-	317.071381	165.5
[M+Na-2H]-	279.032196	159.0
[M]+	258.05698142	155.8
[M]-	258.05807858	155.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.