CID 458065

5-(3,4-diaminophenyl)-5-ethylbarbituric acid

Structural Information

Molecular Formula
C12H14N4O3
SMILES
CCC1(C(=O)NC(=O)NC1=O)C2=CC(=C(C=C2)N)N
InChI
InChI=1S/C12H14N4O3/c1-2-12(6-3-4-7(13)8(14)5-6)9(17)15-11(19)16-10(12)18/h3-5H,2,13-14H2,1H3,(H2,15,16,17,18,19)
InChIKey
ROWMPGCQOLGDDN-UHFFFAOYSA-N
Compound name
5-(3,4-diaminophenyl)-5-ethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1066 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.11388 160.0
[M+Na]+ 285.09582 168.2
[M-H]- 261.09932 161.1
[M+NH4]+ 280.14042 173.8
[M+K]+ 301.06976 163.0
[M+H-H2O]+ 245.10386 152.8
[M+HCOO]- 307.10480 177.0
[M+CH3COO]- 321.12045 196.7
[M+Na-2H]- 283.08127 161.8
[M]+ 262.10605 152.8
[M]- 262.10715 152.8
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.