CID 78145

5-cyanouracil

Structural Information

Molecular Formula

C₅H₃N₃O₂

SMILES

C1=C(C(=O)NC(=O)N1)C#N

InChI

InChI=1S/C5H3N3O2/c6-1-3-2-7-5(10)8-4(3)9/h2H,(H2,7,8,9,10)

InChIKey

HAUXRJCZDHHADG-UHFFFAOYSA-N

Compound name

2,4-dioxo-1H-pyrimidine-5-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 465
Patents: 137.02252 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]+	138.02980	124.4
[M+Na]+	160.01174	135.9
[M-H]-	136.01524	123.0
[M+NH4]+	155.05634	140.2
[M+K]+	175.98568	132.7
[M+H-H2O]+	120.01978	111.4
[M+HCOO]-	182.02072	141.7
[M+CH3COO]-	196.03637	179.3
[M+Na-2H]-	157.99719	131.4
[M]+	137.02197	117.1
[M]-	137.02307	117.1

Literature stripe

literature stripe

Patent stripe

patents stripe