CID 26103

8-chloroxanthine

Structural Information

Molecular Formula

C₅H₃ClN₄O₂

SMILES

C12=C(NC(=O)NC1=O)N=C(N2)Cl

InChI

InChI=1S/C5H3ClN4O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h(H3,7,8,9,10,11,12)

InChIKey

OZPCWWUKRLUQSS-UHFFFAOYSA-N

Compound name

8-chloro-3,7-dihydropurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 154
Patents: 185.99445 Da
Monoisotopic Mass: 0.2
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]+	187.00173	131.9
[M+Na]+	208.98367	145.9
[M+NH4]+	204.02827	137.8
[M+K]+	224.95761	142.9
[M-H]-	184.98717	129.5
[M+Na-2H]-	206.96912	136.5
[M]+	185.99390	133.1
[M]-	185.99500	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe