CID 501421

1-(allyloxymethyl)-5-ethyl-6-(1-naphthylmethyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C21H22N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)COCC=C)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C21H22N2O3/c1-3-12-26-14-23-19(17(4-2)20(24)22-21(23)25)13-16-10-7-9-15-8-5-6-11-18(15)16/h3,5-11H,1,4,12-14H2,2H3,(H,22,24,25)
InChIKey
LEKVCXBKUJLHLM-UHFFFAOYSA-N
Compound name
5-ethyl-6-(naphthalen-1-ylmethyl)-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

350.16306 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17034 184.8
[M+Na]+ 373.15228 194.3
[M-H]- 349.15578 188.6
[M+NH4]+ 368.19688 195.7
[M+K]+ 389.12622 186.9
[M+H-H2O]+ 333.16032 174.7
[M+HCOO]- 395.16126 203.2
[M+CH3COO]- 409.17691 213.5
[M+Na-2H]- 371.13773 188.1
[M]+ 350.16251 188.1
[M]- 350.16361 188.1
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

patents stripe