CID 1188

Xanthine

Structural Information

Molecular Formula

C₅H₄N₄O₂

SMILES

C1=NC2=C(N1)C(=O)NC(=O)N2

InChI

InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

InChIKey

LRFVTYWOQMYALW-UHFFFAOYSA-N

Compound name

3,7-dihydropurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 6771
References: 63262
Patents: 152.03343 Da
Monoisotopic Mass: -0.7
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]+	153.040706	126.7
[M+Na]+	175.022648	139.4
[M-H]-	151.026154	123.4
[M+NH4]+	170.067253	143.6
[M+K]+	190.996588	134.1
[M+H-H2O]+	135.030690	119.8
[M+HCOO]-	197.031631	145.6
[M+CH3COO]-	211.047281	139.6
[M+Na-2H]-	173.008096	135.3
[M]+	152.03288142	125.0
[M]-	152.03397858	125.0

Literature stripe

literature stripe

Patent stripe

patents stripe