CID 16074579

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

Structural Information

Molecular Formula
C18H22N2O3
SMILES
CCOCN1C2=C(CCCCC2C3=CC=CC=C3)C(=O)NC1=O
InChI
InChI=1S/C18H22N2O3/c1-2-23-12-20-16-14(13-8-4-3-5-9-13)10-6-7-11-15(16)17(21)19-18(20)22/h3-5,8-9,14H,2,6-7,10-12H2,1H3,(H,19,21,22)
InChIKey
LXZRFDNMPMFRSD-UHFFFAOYSA-N
Compound name
1-(ethoxymethyl)-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

314.16306 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.17034 172.8
[M+Na]+ 337.15228 179.4
[M-H]- 313.15578 177.4
[M+NH4]+ 332.19688 184.3
[M+K]+ 353.12622 178.7
[M+H-H2O]+ 297.16032 164.1
[M+HCOO]- 359.16126 189.0
[M+CH3COO]- 373.17691 182.3
[M+Na-2H]- 335.13773 176.1
[M]+ 314.16251 169.7
[M]- 314.16361 169.7
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.