CID 16074525

Ethyl 2-[5-isopropyl-6-(naphthalene-1-carbonyl)-2,4-dioxo-pyrimidin-1-yl]acetate

Structural Information

Molecular Formula
C22H22N2O5
SMILES
CCOC(=O)CN1C(=C(C(=O)NC1=O)C(C)C)C(=O)C2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C22H22N2O5/c1-4-29-17(25)12-24-19(18(13(2)3)21(27)23-22(24)28)20(26)16-11-7-9-14-8-5-6-10-15(14)16/h5-11,13H,4,12H2,1-3H3,(H,23,27,28)
InChIKey
UWXCRNKOKPMURO-UHFFFAOYSA-N
Compound name
ethyl 2-[6-(naphthalene-1-carbonyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

394.15286 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.16014 192.0
[M+Na]+ 417.14208 199.8
[M-H]- 393.14558 195.9
[M+NH4]+ 412.18668 200.5
[M+K]+ 433.11602 195.1
[M+H-H2O]+ 377.15012 182.0
[M+HCOO]- 439.15106 207.6
[M+CH3COO]- 453.16671 222.3
[M+Na-2H]- 415.12753 191.9
[M]+ 394.15231 196.0
[M]- 394.15341 196.0
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.