CID 135434747

Chembl382383

Structural Information

Molecular Formula

C₈H₅N₃O₄S

SMILES

C1=CSC(=N1)C2=NC(=C(C(=O)N2)O)C(=O)O

InChI

InChI=1S/C8H5N3O4S/c12-4-3(8(14)15)10-5(11-6(4)13)7-9-1-2-16-7/h1-2,12H,(H,14,15)(H,10,11,13)

InChIKey

NEMMZANCTYVVNM-UHFFFAOYSA-N

Compound name

5-hydroxy-6-oxo-2-(1,3-thiazol-2-yl)-1H-pyrimidine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 239.00008 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]+	240.007356	147.1
[M+Na]+	261.989298	157.9
[M-H]-	237.992804	147.6
[M+NH4]+	257.033903	161.1
[M+K]+	277.963238	153.1
[M+H-H2O]+	221.997340	140.4
[M+HCOO]-	283.998281	161.0
[M+CH3COO]-	298.013931	179.9
[M+Na-2H]-	259.974746	148.1
[M]+	238.99953142	148.1
[M]-	239.00062858	148.1

Literature stripe

literature stripe

Patent stripe

patents stripe