CID 96530

9h-purine, 9-butyl-6-(methylthio)-

Structural Information

Molecular Formula

C₁₀H₁₄N₄S

SMILES

CCCCN1C=NC2=C1N=CN=C2SC

InChI

InChI=1S/C10H14N4S/c1-3-4-5-14-7-13-8-9(14)11-6-12-10(8)15-2/h6-7H,3-5H2,1-2H3

InChIKey

OHHJPJULCIJFST-UHFFFAOYSA-N

Compound name

9-butyl-6-methylsulfanylpurine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 222.09392 Da
Monoisotopic Mass: 2.4
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]+	223.10120	147.4
[M+Na]+	245.08314	159.8
[M-H]-	221.08664	147.7
[M+NH4]+	240.12774	164.9
[M+K]+	261.05708	155.4
[M+H-H2O]+	205.09118	139.7
[M+HCOO]-	267.09212	163.7
[M+CH3COO]-	281.10777	160.3
[M+Na-2H]-	243.06859	151.5
[M]+	222.09337	153.9
[M]-	222.09447	153.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.