CID 135526726

Chembl3233201

Structural Information

Molecular Formula

C₁₃H₁₁N₅O₂S

SMILES

C1=CC=C(C=C1)C(=O)CSC2=NC3=C(N2)C(=O)NC(=N3)N

InChI

InChI=1S/C13H11N5O2S/c14-12-16-10-9(11(20)18-12)15-13(17-10)21-6-8(19)7-4-2-1-3-5-7/h1-5H,6H2,(H4,14,15,16,17,18,20)

InChIKey

NKOHKWPHYBOMJX-UHFFFAOYSA-N

Compound name

2-amino-8-phenacylsulfanyl-1,7-dihydropurin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 301.06335 Da
Monoisotopic Mass: 1.2
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]+	302.070626	164.9
[M+Na]+	324.052568	176.0
[M-H]-	300.056074	165.8
[M+NH4]+	319.097173	176.4
[M+K]+	340.026508	168.3
[M+H-H2O]+	284.060610	156.9
[M+HCOO]-	346.061551	178.7
[M+CH3COO]-	360.077201	175.1
[M+Na-2H]-	322.038016	167.8
[M]+	301.06280142	165.9
[M]-	301.06389858	165.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.