CID 135403800

Xanthopterin

Structural Information

Molecular Formula

C₆H₅N₅O₂

SMILES

C1=NC2=C(C(=O)NC(=N2)N)NC1=O

InChI

InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)

InChIKey

VURKRJGMSKJIQX-UHFFFAOYSA-N

Compound name

2-amino-3,5-dihydropteridine-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 197
References: 404
Patents: 179.04433 Da
Monoisotopic Mass: -2.1
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]+	180.05161	136.0
[M+Na]+	202.03355	147.9
[M-H]-	178.03705	133.3
[M+NH4]+	197.07815	150.2
[M+K]+	218.00749	142.5
[M+H-H2O]+	162.04159	128.2
[M+HCOO]-	224.04253	154.2
[M+CH3COO]-	238.05818	147.9
[M+Na-2H]-	200.01900	145.2
[M]+	179.04378	133.0
[M]-	179.04488	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe