CID 5139555

2-mercapto-4,6,7-trihydroxypteridine

Structural Information

Molecular Formula

C₆H₄N₄O₃S

SMILES

C12=C(NC(=O)C(=O)N1)NC(=S)NC2=O

InChI

InChI=1S/C6H4N4O3S/c11-3-1-2(9-6(14)10-3)8-5(13)4(12)7-1/h(H,7,12)(H3,8,9,10,11,13,14)

InChIKey

UEZBHKPTGCRMIA-UHFFFAOYSA-N

Compound name

2-sulfanylidene-5,8-dihydro-1H-pteridine-4,6,7-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 212.00041 Da
Monoisotopic Mass: -1.4
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]+	213.007686	141.3
[M+Na]+	234.989628	154.5
[M-H]-	210.993134	136.8
[M+NH4]+	230.034233	154.1
[M+K]+	250.963568	146.1
[M+H-H2O]+	194.997670	135.4
[M+HCOO]-	256.998611	151.5
[M+CH3COO]-	271.014261	152.2
[M+Na-2H]-	232.975076	146.2
[M]+	211.99986142	139.0
[M]-	212.00095858	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe