CID 135415608

Chembl114336

Structural Information

Molecular Formula

C₁₄H₂₁N₅OS

SMILES

CCCCCCN1C2=C(C(=O)NC(=N2)N)N(C1=S)CC=C

InChI

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

InChIKey

HGVFRJKYTSAHPN-UHFFFAOYSA-N

Compound name

2-amino-9-hexyl-7-prop-2-enyl-8-sulfanylidene-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 307.14667 Da
Monoisotopic Mass: 1.7
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	172.7
[M+Na]+	330.135888	184.8
[M-H]-	306.139394	171.4
[M+NH4]+	325.180493	185.8
[M+K]+	346.109828	176.6
[M+H-H2O]+	290.143930	165.1
[M+HCOO]-	352.144871	186.8
[M+CH3COO]-	366.160521	205.7
[M+Na-2H]-	328.121336	171.9
[M]+	307.14612142	177.4
[M]-	307.14721858	177.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.