CID 80257

6153-44-2

Structural Information

Molecular Formula

C₆H₆N₂O₄

SMILES

COC(=O)C1=CC(=O)NC(=O)N1

InChI

InChI=1S/C6H6N2O4/c1-12-5(10)3-2-4(9)8-6(11)7-3/h2H,1H3,(H2,7,8,9,11)

InChIKey

UUTDWTOZAWFKFW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 178
Patents: 170.03276 Da
Monoisotopic Mass: -0.9
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]+	171.040036	129.4
[M+Na]+	193.021978	139.6
[M-H]-	169.025484	128.6
[M+NH4]+	188.066583	146.0
[M+K]+	208.995918	137.1
[M+H-H2O]+	153.030020	123.1
[M+HCOO]-	215.030961	149.8
[M+CH3COO]-	229.046611	170.9
[M+Na-2H]-	191.007426	135.6
[M]+	170.03221142	129.2
[M]-	170.03330858	129.2

Literature stripe

literature stripe

Patent stripe

patents stripe