CID 16074526

5-isopropyl-6-(naphthalene-1-carbonyl)-1-prop-2-ynyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula

C₂₁H₁₈N₂O₃

SMILES

CC(C)C1=C(N(C(=O)NC1=O)CC#C)C(=O)C2=CC=CC3=CC=CC=C32

InChI

InChI=1S/C21H18N2O3/c1-4-12-23-18(17(13(2)3)20(25)22-21(23)26)19(24)16-11-7-9-14-8-5-6-10-15(14)16/h1,5-11,13H,12H2,2-3H3,(H,22,25,26)

InChIKey

BFTQSZPBZOGCAP-UHFFFAOYSA-N

Compound name

6-(naphthalene-1-carbonyl)-5-propan-2-yl-1-prop-2-ynylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 346.13174 Da
Monoisotopic Mass: 3.3
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]+	347.139016	185.9
[M+Na]+	369.120958	197.0
[M-H]-	345.124464	186.9
[M+NH4]+	364.165563	194.8
[M+K]+	385.094898	187.9
[M+H-H2O]+	329.129000	170.4
[M+HCOO]-	391.129941	196.7
[M+CH3COO]-	405.145591	218.4
[M+Na-2H]-	367.106406	185.3
[M]+	346.13119142	181.1
[M]-	346.13228858	181.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.