CID 381087

5-iodoorotic acid

Structural Information

Molecular Formula

C₅H₃IN₂O₄

SMILES

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

InChI

InChI=1S/C5H3IN2O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h(H,10,11)(H2,7,8,9,12)

InChIKey

NWVVOUXUHGRCGE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 281.91376 Da
Monoisotopic Mass: -0.6
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]+	282.92104	139.6
[M+Na]+	304.90298	142.9
[M-H]-	280.90648	131.1
[M+NH4]+	299.94758	150.6
[M+K]+	320.87692	145.4
[M+H-H2O]+	264.91102	130.0
[M+HCOO]-	326.91196	153.5
[M+CH3COO]-	340.92761	179.6
[M+Na-2H]-	302.88843	132.5
[M]+	281.91321	135.2
[M]-	281.91431	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe