CID 16074583

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

Structural Information

Molecular Formula
C22H22N2O2
SMILES
C1CCC2=C(C(C1)C3=CC=CC=C3)N(C(=O)NC2=O)CC4=CC=CC=C4
InChI
InChI=1S/C22H22N2O2/c25-21-19-14-8-7-13-18(17-11-5-2-6-12-17)20(19)24(22(26)23-21)15-16-9-3-1-4-10-16/h1-6,9-12,18H,7-8,13-15H2,(H,23,25,26)
InChIKey
XLTMSQHIOMQFDW-UHFFFAOYSA-N
Compound name
1-benzyl-9-phenyl-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

346.16812 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.17540 185.5
[M+Na]+ 369.15734 191.9
[M-H]- 345.16084 192.7
[M+NH4]+ 364.20194 195.2
[M+K]+ 385.13128 189.1
[M+H-H2O]+ 329.16538 175.7
[M+HCOO]- 391.16632 201.3
[M+CH3COO]- 405.18197 194.1
[M+Na-2H]- 367.14279 188.6
[M]+ 346.16757 179.7
[M]- 346.16867 179.7
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

No patent data available for this compound.