CID 460914

Chembl81028

Structural Information

Molecular Formula
C16H20N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)COCC)CC2=CC=CC=C2
InChI
InChI=1S/C16H20N2O3/c1-3-13-14(10-12-8-6-5-7-9-12)18(11-21-4-2)16(20)17-15(13)19/h5-9H,3-4,10-11H2,1-2H3,(H,17,19,20)
InChIKey
ZPMSFPSRIQLYQI-UHFFFAOYSA-N
Compound name
6-benzyl-1-(ethoxymethyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

595
Patents

288.1474 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.15468 166.5
[M+Na]+ 311.13662 175.9
[M-H]- 287.14012 169.7
[M+NH4]+ 306.18122 179.2
[M+K]+ 327.11056 170.7
[M+H-H2O]+ 271.14466 157.4
[M+HCOO]- 333.14560 186.9
[M+CH3COO]- 347.16125 200.2
[M+Na-2H]- 309.12207 170.1
[M]+ 288.14685 169.8
[M]- 288.14795 169.8
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