CID 3007768

Ac1mhmyz

Structural Information

Molecular Formula

C₈H₆N₆S₂

SMILES

C1=C(N=CS1)C2=NC3=C(N2)C(=S)N=C(N3)N

InChI

InChI=1S/C8H6N6S2/c9-8-13-6-4(7(15)14-8)11-5(12-6)3-1-16-2-10-3/h1-2H,(H4,9,11,12,13,14,15)

InChIKey

XIXVLCJFSIBRMX-UHFFFAOYSA-N

Compound name

2-amino-8-(1,3-thiazol-4-yl)-3,7-dihydropurine-6-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 250.00954 Da
Monoisotopic Mass: 0.3
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]+	251.01682	147.0
[M+Na]+	272.99876	162.2
[M-H]-	249.00226	148.0
[M+NH4]+	268.04336	162.5
[M+K]+	288.97270	154.2
[M+H-H2O]+	233.00680	141.8
[M+HCOO]-	295.00774	157.9
[M+CH3COO]-	309.02339	159.2
[M+Na-2H]-	270.98421	148.0
[M]+	250.00899	148.1
[M]-	250.01009	148.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.