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]+ 297.159746 169.0
[M+Na]+ 319.141688 176.1
[M-H]- 295.145194 173.6
[M+NH4]+ 314.186293 181.3
[M+K]+ 335.115628 174.0
[M+H-H2O]+ 279.149730 160.6
[M+HCOO]- 341.150671 185.3
[M+CH3COO]- 355.166321 178.8
[M+Na-2H]- 317.127136 172.2
[M]+ 296.15192142 163.9
[M]- 296.15301858 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.