CID 135744229

2-((3-chlorophenyl)imino)-5,5-diethylbarbituric acid

Structural Information

Molecular Formula
C14H16ClN3O2
SMILES
CCC1(C(=O)NC(=NC2=CC(=CC=C2)Cl)NC1=O)CC
InChI
InChI=1S/C14H16ClN3O2/c1-3-14(4-2)11(19)17-13(18-12(14)20)16-10-7-5-6-9(15)8-10/h5-8H,3-4H2,1-2H3,(H2,16,17,18,19,20)
InChIKey
MPXDNMSXEHGCDF-UHFFFAOYSA-N
Compound name
2-(3-chlorophenyl)imino-5,5-diethyl-1,3-diazinane-4,6-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]+ 294.100376 165.9
[M+Na]+ 316.082318 174.4
[M-H]- 292.085824 168.5
[M+NH4]+ 311.126923 180.8
[M+K]+ 332.056258 167.9
[M+H-H2O]+ 276.090360 158.7
[M+HCOO]- 338.091301 179.3
[M+CH3COO]- 352.106951 199.9
[M+Na-2H]- 314.067766 168.9
[M]+ 293.09255142 163.8
[M]- 293.09364858 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.