CID 95191

6-(hexylthio)-1h-purine

Structural Information

Molecular Formula

C₁₁H₁₆N₄S

SMILES

CCCCCCSC1=NC=NC2=C1NC=N2

InChI

InChI=1S/C11H16N4S/c1-2-3-4-5-6-16-11-9-10(13-7-12-9)14-8-15-11/h7-8H,2-6H2,1H3,(H,12,13,14,15)

InChIKey

DPEYVWBFEYXFIT-UHFFFAOYSA-N

Compound name

6-hexylsulfanyl-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 236.10957 Da
Monoisotopic Mass: 3.0
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]+	237.116846	151.2
[M+Na]+	259.098788	161.8
[M-H]-	235.102294	149.6
[M+NH4]+	254.143393	167.1
[M+K]+	275.072728	156.4
[M+H-H2O]+	219.106830	143.4
[M+HCOO]-	281.107771	165.7
[M+CH3COO]-	295.123421	162.6
[M+Na-2H]-	257.084236	155.2
[M]+	236.10902142	155.8
[M]-	236.11011858	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe