CID 1174

Uracil

Structural Information

Molecular Formula

C₄H₄N₂O₂

SMILES

C1=CNC(=O)NC1=O

InChI

InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)

InChIKey

ISAKRJDGNUQOIC-UHFFFAOYSA-N

Compound name

1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 14872
References: 39705
Patents: 112.027275 Da
Monoisotopic Mass: -1.1
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]+	113.034551	116.2
[M+Na]+	135.016493	126.4
[M-H]-	111.019999	115.1
[M+NH4]+	130.061098	135.0
[M+K]+	150.990433	123.4
[M+H-H2O]+	95.024535	110.2
[M+HCOO]-	157.025476	137.5
[M+CH3COO]-	171.041126	159.9
[M+Na-2H]-	133.001941	125.3
[M]+	112.02672642	113.4
[M]-	112.02782358	113.4

Literature stripe

literature stripe

Patent stripe

patents stripe