CID 248060

91447-90-4

Structural Information

Molecular Formula

C₆H₅ClN₂O₄

SMILES

COC(=O)C1=C(C(=O)NC(=O)N1)Cl

InChI

InChI=1S/C6H5ClN2O4/c1-13-5(11)3-2(7)4(10)9-6(12)8-3/h1H3,(H2,8,9,10,12)

InChIKey

XDXHOMYOYYIQHJ-UHFFFAOYSA-N

Compound name

methyl 5-chloro-2,4-dioxo-1H-pyrimidine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 203.99379 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]+	205.00107	133.1
[M+Na]+	226.98301	144.9
[M-H]-	202.98651	132.6
[M+NH4]+	222.02761	149.5
[M+K]+	242.95695	140.6
[M+H-H2O]+	186.99105	127.8
[M+HCOO]-	248.99199	148.9
[M+CH3COO]-	263.00764	176.1
[M+Na-2H]-	224.96846	138.3
[M]+	203.99324	135.2
[M]-	203.99434	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe