CID 3002041

23945-50-8

Structural Information

Molecular Formula

C₅H₄N₂O₃S

SMILES

C1=C(C(=O)NC(=S)N1)C(=O)O

InChI

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

InChIKey

XKHWTDCFQVKNHW-UHFFFAOYSA-N

Compound name

4-oxo-2-sulfanylidene-1H-pyrimidine-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 111
Patents: 171.99426 Da
Monoisotopic Mass: -0.1
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]+	173.00154	130.2
[M+Na]+	194.98348	140.3
[M-H]-	170.98698	128.1
[M+NH4]+	190.02808	146.5
[M+K]+	210.95742	135.3
[M+H-H2O]+	154.99152	124.6
[M+HCOO]-	216.99246	143.8
[M+CH3COO]-	231.00811	167.9
[M+Na-2H]-	192.96893	133.0
[M]+	171.99371	128.5
[M]-	171.99481	128.5

Literature stripe

literature stripe

Patent stripe

patents stripe