CID 501422

Schembl7255956

Structural Information

Molecular Formula
C22H24N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)COCC(=C)C)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C22H24N2O3/c1-4-18-20(12-17-10-7-9-16-8-5-6-11-19(16)17)24(14-27-13-15(2)3)22(26)23-21(18)25/h5-11H,2,4,12-14H2,1,3H3,(H,23,25,26)
InChIKey
XLMMKNLIOIZMDD-UHFFFAOYSA-N
Compound name
5-ethyl-1-(2-methylprop-2-enoxymethyl)-6-(naphthalen-1-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

364.17868 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.18596 189.0
[M+Na]+ 387.16790 197.6
[M-H]- 363.17140 192.6
[M+NH4]+ 382.21250 199.2
[M+K]+ 403.14184 190.6
[M+H-H2O]+ 347.17594 178.8
[M+HCOO]- 409.17688 206.0
[M+CH3COO]- 423.19253 217.4
[M+Na-2H]- 385.15335 190.6
[M]+ 364.17813 192.0
[M]- 364.17923 192.0
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

patents stripe