CID 16074582

1-allyl-9-phenyl-6,7,8,9-tetrahydro-5h-cyclohepta[d]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C18H20N2O2
SMILES
C=CCN1C2=C(CCCCC2C3=CC=CC=C3)C(=O)NC1=O
InChI
InChI=1S/C18H20N2O2/c1-2-12-20-16-14(13-8-4-3-5-9-13)10-6-7-11-15(16)17(21)19-18(20)22/h2-5,8-9,14H,1,6-7,10-12H2,(H,19,21,22)
InChIKey
YMKIWGYPAKYGEB-UHFFFAOYSA-N
Compound name
9-phenyl-1-prop-2-enyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

296.15247 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.15975 169.0
[M+Na]+ 319.14169 176.1
[M-H]- 295.14519 173.6
[M+NH4]+ 314.18629 181.3
[M+K]+ 335.11563 174.0
[M+H-H2O]+ 279.14973 160.6
[M+HCOO]- 341.15067 185.3
[M+CH3COO]- 355.16632 178.8
[M+Na-2H]- 317.12714 172.2
[M]+ 296.15192 163.9
[M]- 296.15302 163.9
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

No patent data available for this compound.