CID 48805

Barbituric acid, 5-ethyl-5-(1-methyl-1-nitroethyl)-

Structural Information

Molecular Formula
C9H13N3O5
SMILES
CCC1(C(=O)NC(=O)NC1=O)C(C)(C)[N+](=O)[O-]
InChI
InChI=1S/C9H13N3O5/c1-4-9(8(2,3)12(16)17)5(13)10-7(15)11-6(9)14/h4H2,1-3H3,(H2,10,11,13,14,15)
InChIKey
QAMTVHWKBPAGTG-UHFFFAOYSA-N
Compound name
5-ethyl-5-(2-nitropropan-2-yl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.08553 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.092806 149.0
[M+Na]+ 266.074748 155.9
[M-H]- 242.078254 147.6
[M+NH4]+ 261.119353 163.8
[M+K]+ 282.048688 149.6
[M+H-H2O]+ 226.082790 148.9
[M+HCOO]- 288.083731 164.5
[M+CH3COO]- 302.099381 180.3
[M+Na-2H]- 264.060196 156.4
[M]+ 243.08498142 143.9
[M]- 243.08607858 143.9
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.