CID 135463977

5,5-diethyl-4-(4-chlorophenyl)iminobarbituric acid

Structural Information

Molecular Formula
C14H16ClN3O2
SMILES
CCC1(C(=NC2=CC=C(C=C2)Cl)NC(=O)NC1=O)CC
InChI
InChI=1S/C14H16ClN3O2/c1-3-14(4-2)11(17-13(20)18-12(14)19)16-10-7-5-9(15)6-8-10/h5-8H,3-4H2,1-2H3,(H2,16,17,18,19,20)
InChIKey
DAEPESYMESSZGH-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)imino-5,5-diethyl-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.0931 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.10038 165.9
[M+Na]+ 316.08232 174.4
[M-H]- 292.08582 168.5
[M+NH4]+ 311.12692 180.8
[M+K]+ 332.05626 167.9
[M+H-H2O]+ 276.09036 158.7
[M+HCOO]- 338.09130 179.3
[M+CH3COO]- 352.10695 199.9
[M+Na-2H]- 314.06777 168.9
[M]+ 293.09255 163.8
[M]- 293.09365 163.8
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

No patent data available for this compound.