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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.13902 185.9
[M+Na]+ 369.12096 197.0
[M-H]- 345.12446 186.9
[M+NH4]+ 364.16556 194.8
[M+K]+ 385.09490 187.9
[M+H-H2O]+ 329.12900 170.4
[M+HCOO]- 391.12994 196.7
[M+CH3COO]- 405.14559 218.4
[M+Na-2H]- 367.10641 185.3
[M]+ 346.13119 181.1
[M]- 346.13229 181.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.