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

1544
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

literature stripe

Patent stripe

patents stripe