CID 96897

5-(sec-pentyl)barbituric acid

Structural Information

Molecular Formula
C9H14N2O3
SMILES
CCCC(C)C1C(=O)NC(=O)NC1=O
InChI
InChI=1S/C9H14N2O3/c1-3-4-5(2)6-7(12)10-9(14)11-8(6)13/h5-6H,3-4H2,1-2H3,(H2,10,11,12,13,14)
InChIKey
QSELDKYOARDOCZ-UHFFFAOYSA-N
Compound name
5-pentan-2-yl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

198.10045 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.10773 144.4
[M+Na]+ 221.08967 151.2
[M-H]- 197.09317 142.3
[M+NH4]+ 216.13427 159.8
[M+K]+ 237.06361 148.2
[M+H-H2O]+ 181.09771 138.1
[M+HCOO]- 243.09865 159.1
[M+CH3COO]- 257.11430 180.8
[M+Na-2H]- 219.07512 145.3
[M]+ 198.09990 140.1
[M]- 198.10100 140.1
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