CID 74771

5-butylbarbituric acid

Structural Information

Molecular Formula
C8H12N2O3
SMILES
CCCCC1C(=O)NC(=O)NC1=O
InChI
InChI=1S/C8H12N2O3/c1-2-3-4-5-6(11)9-8(13)10-7(5)12/h5H,2-4H2,1H3,(H2,9,10,11,12,13)
InChIKey
HTKIZIQFMHVTRJ-UHFFFAOYSA-N
Compound name
5-butyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1417
Patents

184.0848 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.09208 140.2
[M+Na]+ 207.07402 147.6
[M-H]- 183.07752 138.1
[M+NH4]+ 202.11862 156.2
[M+K]+ 223.04796 144.3
[M+H-H2O]+ 167.08206 133.8
[M+HCOO]- 229.08300 156.2
[M+CH3COO]- 243.09865 176.8
[M+Na-2H]- 205.05947 142.8
[M]+ 184.08425 136.1
[M]- 184.08535 136.1
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.