CID 78755

5069-82-9

Structural Information

Molecular Formula

C₉H₁₂N₄S

SMILES

CCCCSC1=NC=NC2=C1NC=N2

InChI

InChI=1S/C9H12N4S/c1-2-3-4-14-9-7-8(11-5-10-7)12-6-13-9/h5-6H,2-4H2,1H3,(H,10,11,12,13)

InChIKey

VSDRAVPZXXXJDG-UHFFFAOYSA-N

Compound name

6-butylsulfanyl-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 208.07826 Da
Monoisotopic Mass: 1.5
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]+	209.08554	142.7
[M+Na]+	231.06748	154.1
[M-H]-	207.07098	141.4
[M+NH4]+	226.11208	159.7
[M+K]+	247.04142	149.2
[M+H-H2O]+	191.07552	135.2
[M+HCOO]-	253.07646	157.8
[M+CH3COO]-	267.09211	155.0
[M+Na-2H]-	229.05293	147.6
[M]+	208.07771	146.6
[M]-	208.07881	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe