CID 135465485

Chembl203814

Structural Information

Molecular Formula

C₆H₆N₂O₄S

SMILES

CSC1=NC(=C(C(=O)N1)O)C(=O)O

InChI

InChI=1S/C6H6N2O4S/c1-13-6-7-2(5(11)12)3(9)4(10)8-6/h9H,1H3,(H,11,12)(H,7,8,10)

InChIKey

SELPHXBGIBNWBS-UHFFFAOYSA-N

Compound name

5-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 202.00482 Da
Monoisotopic Mass: 0.4
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]+	203.012096	137.6
[M+Na]+	224.994038	147.6
[M-H]-	200.997544	135.7
[M+NH4]+	220.038643	152.9
[M+K]+	240.967978	143.6
[M+H-H2O]+	185.002080	131.8
[M+HCOO]-	247.003021	150.9
[M+CH3COO]-	261.018671	175.2
[M+Na-2H]-	222.979486	139.5
[M]+	202.00427142	138.8
[M]-	202.00536858	138.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.