CID 392553

Nsc693097

Structural Information

Molecular Formula
C16H20N2O4
SMILES
CCC1=C(N(C(=O)NC1=O)COCCO)CC2=CC=CC=C2
InChI
InChI=1S/C16H20N2O4/c1-2-13-14(10-12-6-4-3-5-7-12)18(11-22-9-8-19)16(21)17-15(13)20/h3-7,19H,2,8-11H2,1H3,(H,17,20,21)
InChIKey
WRMFDXOKLXKJJU-UHFFFAOYSA-N
Compound name
6-benzyl-5-ethyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

304.1423 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.14958 169.9
[M+Na]+ 327.13152 178.6
[M-H]- 303.13502 171.7
[M+NH4]+ 322.17612 181.1
[M+K]+ 343.10546 173.2
[M+H-H2O]+ 287.13956 160.8
[M+HCOO]- 349.14050 189.0
[M+CH3COO]- 363.15615 200.1
[M+Na-2H]- 325.11697 173.1
[M]+ 304.14175 172.8
[M]- 304.14285 172.8
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