CID 135401400

5,5-diethyl-4-phenyliminobarbituric acid

Structural Information

Molecular Formula
C14H17N3O2
SMILES
CCC1(C(=NC2=CC=CC=C2)NC(=O)NC1=O)CC
InChI
InChI=1S/C14H17N3O2/c1-3-14(4-2)11(16-13(19)17-12(14)18)15-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,15,16,17,18,19)
InChIKey
MVCORKZDRDCYQB-UHFFFAOYSA-N
Compound name
5,5-diethyl-6-phenylimino-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

259.13208 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.13936 160.3
[M+Na]+ 282.12130 167.2
[M-H]- 258.12480 162.7
[M+NH4]+ 277.16590 175.4
[M+K]+ 298.09524 162.3
[M+H-H2O]+ 242.12934 152.2
[M+HCOO]- 304.13028 178.3
[M+CH3COO]- 318.14593 194.9
[M+Na-2H]- 280.10675 164.5
[M]+ 259.13153 155.8
[M]- 259.13263 155.8
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.