CID 45588307

116393-71-6

Structural Information

Molecular Formula

C₆H₅IN₂O₄

SMILES

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

InChI

InChI=1S/C6H5IN2O4/c1-13-5(11)3-2(7)4(10)9-6(12)8-3/h1H3,(H2,8,9,10,12)

InChIKey

GPLIKJXNEXUIGI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 295.9294 Da
Monoisotopic Mass: -0.3
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]+	296.93668	142.5
[M+Na]+	318.91862	145.9
[M-H]-	294.92212	135.1
[M+NH4]+	313.96322	153.7
[M+K]+	334.89256	149.0
[M+H-H2O]+	278.92666	132.6
[M+HCOO]-	340.92760	157.5
[M+CH3COO]-	354.94325	184.0
[M+Na-2H]-	316.90407	135.5
[M]+	295.92885	140.1
[M]-	295.92995	140.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe