CID 11679964

5-hexynyluracil

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₂

SMILES

CCCCC#CC1=CNC(=O)NC1=O

InChI

InChI=1S/C10H12N2O2/c1-2-3-4-5-6-8-7-11-10(14)12-9(8)13/h7H,2-4H2,1H3,(H2,11,12,13,14)

InChIKey

TUFMBCUUDJKPJB-UHFFFAOYSA-N

Compound name

5-hex-1-ynyl-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 98
Patents: 192.08987 Da
Monoisotopic Mass: 1.3
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]+	193.09715	141.2
[M+Na]+	215.07909	151.7
[M-H]-	191.08259	138.2
[M+NH4]+	210.12369	155.1
[M+K]+	231.05303	146.5
[M+H-H2O]+	175.08713	128.2
[M+HCOO]-	237.08807	155.0
[M+CH3COO]-	251.10372	185.0
[M+Na-2H]-	213.06454	145.3
[M]+	192.08932	134.6
[M]-	192.09042	134.6

Literature stripe

literature stripe

Patent stripe

patents stripe