CID 748590

N(1),n(3)-diallylthymine

Structural Information

Molecular Formula

C₁₁H₁₄N₂O₂

SMILES

CC1=CN(C(=O)N(C1=O)CC=C)CC=C

InChI

InChI=1S/C11H14N2O2/c1-4-6-12-8-9(3)10(14)13(7-5-2)11(12)15/h4-5,8H,1-2,6-7H2,3H3

InChIKey

LPHRAHGTESHZNN-UHFFFAOYSA-N

Compound name

5-methyl-1,3-bis(prop-2-enyl)pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1
Patents: 206.10553 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]+	207.11281	141.6
[M+Na]+	229.09475	153.1
[M-H]-	205.09825	143.4
[M+NH4]+	224.13935	158.9
[M+K]+	245.06869	149.1
[M+H-H2O]+	189.10279	134.8
[M+HCOO]-	251.10373	164.1
[M+CH3COO]-	265.11938	188.2
[M+Na-2H]-	227.08020	146.1
[M]+	206.10498	145.0
[M]-	206.10608	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe