CID 2724199

6953-78-2

Structural Information

Molecular Formula

C₅H₄N₂O₃S

SMILES

C1=C(NC(=S)NC1=O)C(=O)O

InChI

InChI=1S/C5H4N2O3S/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

InChIKey

ISOQUWRYYNKKGX-UHFFFAOYSA-N

Compound name

4-oxo-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 69
Patents: 171.99426 Da
Monoisotopic Mass: -0.6
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]+	173.00154	132.7
[M+Na]+	194.98348	143.7
[M+NH4]+	190.02808	138.4
[M+K]+	210.95742	138.4
[M-H]-	170.98698	130.7
[M+Na-2H]-	192.96893	136.0
[M]+	171.99371	133.7
[M]-	171.99481	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe