CID 489885

N-1-propargyl-5-bromouracil

Structural Information

Molecular Formula

C₇H₅BrN₂O₂

SMILES

C#CCN1C=C(C(=O)NC1=O)Br

InChI

InChI=1S/C7H5BrN2O2/c1-2-3-10-4-5(8)6(11)9-7(10)12/h1,4H,3H2,(H,9,11,12)

InChIKey

MTPQUCUEZUZUCP-UHFFFAOYSA-N

Compound name

5-bromo-1-prop-2-ynylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 227.95345 Da
Monoisotopic Mass: 0.2
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]+	228.96073	129.9
[M+Na]+	250.94267	145.3
[M-H]-	226.94617	130.3
[M+NH4]+	245.98727	146.5
[M+K]+	266.91661	133.2
[M+H-H2O]+	210.95071	123.2
[M+HCOO]-	272.95165	146.2
[M+CH3COO]-	286.96730	190.8
[M+Na-2H]-	248.92812	136.7
[M]+	227.95290	141.5
[M]-	227.95400	141.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.