CID 69135

5-nitrouracil

Structural Information

Molecular Formula

C₄H₃N₃O₄

SMILES

C1=C(C(=O)NC(=O)N1)[N+](=O)[O-]

InChI

InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9)

InChIKey

TUARVSWVPPVUGS-UHFFFAOYSA-N

Compound name

5-nitro-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 26
References: 1250
Patents: 157.01236 Da
Monoisotopic Mass: -1.0
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]+	158.01964	124.0
[M+Na]+	180.00158	136.7
[M+NH4]+	175.04618	129.6
[M+K]+	195.97552	135.8
[M-H]-	156.00508	123.8
[M+Na-2H]-	177.98703	129.0
[M]+	157.01181	125.2
[M]-	157.01291	125.2

Literature stripe

literature stripe

Patent stripe

patents stripe