CID 233338

36313-98-1

Structural Information

Molecular Formula

C₅H₃ClN₂O₄

SMILES

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

InChI

InChI=1S/C5H3ClN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)

InChIKey

AJYLJEAORVKEHN-UHFFFAOYSA-N

Compound name

5-chloro-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 189.97813 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]+	190.98541	129.3
[M+Na]+	212.96735	140.9
[M-H]-	188.97085	127.4
[M+NH4]+	208.01195	145.3
[M+K]+	228.94129	136.0
[M+H-H2O]+	172.97539	124.4
[M+HCOO]-	234.97633	143.8
[M+CH3COO]-	248.99198	171.4
[M+Na-2H]-	210.95280	134.4
[M]+	189.97758	129.2
[M]-	189.97868	129.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe