CID 75105

4,6-dihydroxy-5-nitropyrimidine

Structural Information

Molecular Formula

C₄H₃N₃O₄

SMILES

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

InChI

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

InChIKey

ABTLZAVJDRUDNG-UHFFFAOYSA-N

Compound name

4-hydroxy-5-nitro-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 119
Patents: 157.01236 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]+	158.01964	124.4
[M+Na]+	180.00158	137.1
[M+NH4]+	175.04618	130.3
[M+K]+	195.97552	136.3
[M-H]-	156.00508	124.4
[M+Na-2H]-	177.98703	129.6
[M]+	157.01181	125.7
[M]-	157.01291	125.7

Literature stripe

literature stripe

Patent stripe

patents stripe