CID 135415607

Chembl326413

Structural Information

Molecular Formula

C₁₄H₂₁N₅OS

SMILES

CCCCCCN1C2=C(C(=O)NC(=N2)N)N=C1SCC=C

InChI

InChI=1S/C14H21N5OS/c1-3-5-6-7-8-19-11-10(12(20)18-13(15)17-11)16-14(19)21-9-4-2/h4H,2-3,5-9H2,1H3,(H3,15,17,18,20)

InChIKey

UQQBZPSBZCNJSW-UHFFFAOYSA-N

Compound name

2-amino-9-hexyl-8-prop-2-enylsulfanyl-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 307.14667 Da
Monoisotopic Mass: 2.6
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]+	308.153946	172.0
[M+Na]+	330.135888	183.0
[M-H]-	306.139394	170.3
[M+NH4]+	325.180493	184.9
[M+K]+	346.109828	175.5
[M+H-H2O]+	290.143930	164.0
[M+HCOO]-	352.144871	186.1
[M+CH3COO]-	366.160521	205.1
[M+Na-2H]-	328.121336	172.1
[M]+	307.14612142	177.0
[M]-	307.14721858	177.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.