CID 120546

2,4,6(1h,3h,5h)-pyrimidinetrione, 5-phenyl-5-(2-(1-pyrrolidinyl)ethyl)-, monohydrochloride

Structural Information

Molecular Formula
C16H19N3O3
SMILES
C1CCN(C1)CCC2(C(=O)NC(=O)NC2=O)C3=CC=CC=C3
InChI
InChI=1S/C16H19N3O3/c20-13-16(12-6-2-1-3-7-12,14(21)18-15(22)17-13)8-11-19-9-4-5-10-19/h1-3,6-7H,4-5,8-11H2,(H2,17,18,20,21,22)
InChIKey
XIMGKWKRQJCALO-UHFFFAOYSA-N
Compound name
5-phenyl-5-(2-pyrrolidin-1-ylethyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.14264 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.14992 171.9
[M+Na]+ 324.13186 177.1
[M-H]- 300.13536 174.2
[M+NH4]+ 319.17646 184.4
[M+K]+ 340.10580 171.4
[M+H-H2O]+ 284.13990 162.4
[M+HCOO]- 346.14084 184.6
[M+CH3COO]- 360.15649 195.9
[M+Na-2H]- 322.11731 171.6
[M]+ 301.14209 164.2
[M]- 301.14319 164.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe