CID 95177

6-(octylthio)purine

Structural Information

Molecular Formula

C₁₃H₂₀N₄S

SMILES

CCCCCCCCSC1=NC=NC2=C1NC=N2

InChI

InChI=1S/C13H20N4S/c1-2-3-4-5-6-7-8-18-13-11-12(15-9-14-11)16-10-17-13/h9-10H,2-8H2,1H3,(H,14,15,16,17)

InChIKey

YUEJEKKOQIRLNK-UHFFFAOYSA-N

Compound name

6-octylsulfanyl-7H-purine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 264.14087 Da
Monoisotopic Mass: 4.1
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]+	265.14815	159.7
[M+Na]+	287.13009	169.4
[M-H]-	263.13359	157.7
[M+NH4]+	282.17469	174.4
[M+K]+	303.10403	163.5
[M+H-H2O]+	247.13813	151.4
[M+HCOO]-	309.13907	173.5
[M+CH3COO]-	323.15472	170.3
[M+Na-2H]-	285.11554	162.7
[M]+	264.14032	165.0
[M]-	264.14142	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe