CID 23874

Barbituric acid, 5-butyl-1,3-dimethyl-

Structural Information

Molecular Formula
C10H16N2O3
SMILES
CCCCC1C(=O)N(C(=O)N(C1=O)C)C
InChI
InChI=1S/C10H16N2O3/c1-4-5-6-7-8(13)11(2)10(15)12(3)9(7)14/h7H,4-6H2,1-3H3
InChIKey
PAAOBODHLHVLMN-UHFFFAOYSA-N
Compound name
5-butyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

129
Patents

212.11609 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.123366 145.5
[M+Na]+ 235.105308 154.9
[M-H]- 211.108814 146.8
[M+NH4]+ 230.149913 162.6
[M+K]+ 251.079248 153.0
[M+H-H2O]+ 195.113350 139.1
[M+HCOO]- 257.114291 164.0
[M+CH3COO]- 271.129941 190.4
[M+Na-2H]- 233.090756 147.0
[M]+ 212.11554142 146.8
[M]- 212.11663858 146.8
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