CID 46486

5-(p-aminophenyl)-5-ethyl-1-methylbarbituric acid

Structural Information

Molecular Formula
C13H15N3O3
SMILES
CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=C(C=C2)N
InChI
InChI=1S/C13H15N3O3/c1-3-13(8-4-6-9(14)7-5-8)10(17)15-12(19)16(2)11(13)18/h4-7H,3,14H2,1-2H3,(H,15,17,19)
InChIKey
HJQDNWSIHPKTLV-UHFFFAOYSA-N
Compound name
5-(4-aminophenyl)-5-ethyl-1-methyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.11133 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.118606 158.9
[M+Na]+ 284.100548 167.9
[M-H]- 260.104054 161.8
[M+NH4]+ 279.145153 174.1
[M+K]+ 300.074488 163.6
[M+H-H2O]+ 244.108590 151.5
[M+HCOO]- 306.109531 176.7
[M+CH3COO]- 320.125181 196.9
[M+Na-2H]- 282.085996 161.3
[M]+ 261.11078142 155.5
[M]- 261.11187858 155.5
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.