CID 5742656

Chembl3249797

Structural Information

Molecular Formula

C₈H₄ClN₅S

SMILES

C1=C(N=CS1)C2=NC3=C(N2)C(=NC=N3)Cl

InChI

InChI=1S/C8H4ClN5S/c9-6-5-8(11-2-10-6)14-7(13-5)4-1-15-3-12-4/h1-3H,(H,10,11,13,14)

InChIKey

CZJXQQRJVGNHSN-UHFFFAOYSA-N

Compound name

4-(6-chloro-7H-purin-8-yl)-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 236.9876 Da
Monoisotopic Mass: 1.8
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]+	237.99488	145.2
[M+Na]+	259.97682	160.0
[M-H]-	235.98032	147.1
[M+NH4]+	255.02142	162.2
[M+K]+	275.95076	154.0
[M+H-H2O]+	219.98486	137.6
[M+HCOO]-	281.98580	157.0
[M+CH3COO]-	296.00145	158.3
[M+Na-2H]-	257.96227	148.3
[M]+	236.98705	149.9
[M]-	236.98815	149.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.