CID 11492161

5-heptynyl-uracil

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₂

SMILES

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

InChI

InChI=1S/C11H14N2O2/c1-2-3-4-5-6-7-9-8-12-11(15)13-10(9)14/h8H,2-5H2,1H3,(H2,12,13,14,15)

InChIKey

TVNYPTXTMJEKAN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 206.10553 Da
Monoisotopic Mass: 1.9
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]+	207.11281	145.1
[M+Na]+	229.09475	155.1
[M-H]-	205.09825	141.9
[M+NH4]+	224.13935	158.4
[M+K]+	245.06869	149.7
[M+H-H2O]+	189.10279	131.9
[M+HCOO]-	251.10373	158.6
[M+CH3COO]-	265.11938	187.7
[M+Na-2H]-	227.08020	148.6
[M]+	206.10498	138.8
[M]-	206.10608	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe