CID 4454978

1,3-diacetyl-5-ethyl-5-phenylhexahydropyrimidine-4,6-dione

Structural Information

Molecular Formula
C16H18N2O4
SMILES
CCC1(C(=O)N(CN(C1=O)C(=O)C)C(=O)C)C2=CC=CC=C2
InChI
InChI=1S/C16H18N2O4/c1-4-16(13-8-6-5-7-9-13)14(21)17(11(2)19)10-18(12(3)20)15(16)22/h5-9H,4,10H2,1-3H3
InChIKey
CTFNIOFYXYHXHZ-UHFFFAOYSA-N
Compound name
1,3-diacetyl-5-ethyl-5-phenyl-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.12665 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.133926 166.6
[M+Na]+ 325.115868 174.4
[M-H]- 301.119374 170.8
[M+NH4]+ 320.160473 181.0
[M+K]+ 341.089808 171.9
[M+H-H2O]+ 285.123910 158.8
[M+HCOO]- 347.124851 183.1
[M+CH3COO]- 361.140501 204.3
[M+Na-2H]- 323.101316 167.3
[M]+ 302.12610142 166.8
[M]- 302.12719858 166.8
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