CID 104245

5-ethyl-5,4'-tolylbarbituric acid

Structural Information

Molecular Formula
C13H14N2O3
SMILES
CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C13H14N2O3/c1-3-13(9-6-4-8(2)5-7-9)10(16)14-12(18)15-11(13)17/h4-7H,3H2,1-2H3,(H2,14,15,16,17,18)
InChIKey
ZYJDWGKPBQDCBX-UHFFFAOYSA-N
Compound name
5-ethyl-5-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

17
Patents

246.10045 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10773 155.1
[M+Na]+ 269.08967 163.7
[M-H]- 245.09317 156.8
[M+NH4]+ 264.13427 170.6
[M+K]+ 285.06361 158.8
[M+H-H2O]+ 229.09771 148.0
[M+HCOO]- 291.09865 171.1
[M+CH3COO]- 305.11430 188.5
[M+Na-2H]- 267.07512 158.3
[M]+ 246.09990 151.1
[M]- 246.10100 151.1
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

patents stripe