CID 48522

5-allyl-5-butylbarbituric acid

Structural Information

Molecular Formula
C11H16N2O3
SMILES
CCCCC1(C(=O)NC(=O)NC1=O)CC=C
InChI
InChI=1S/C11H16N2O3/c1-3-5-7-11(6-4-2)8(14)12-10(16)13-9(11)15/h4H,2-3,5-7H2,1H3,(H2,12,13,14,15,16)
InChIKey
RRWVWLGUQPLOMY-UHFFFAOYSA-N
Compound name
5-butyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

141
Patents

224.11609 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.12337 153.2
[M+Na]+ 247.10531 162.4
[M+NH4]+ 242.14991 159.1
[M+K]+ 263.07925 155.7
[M-H]- 223.10881 150.7
[M+Na-2H]- 245.09076 155.6
[M]+ 224.11554 153.4
[M]- 224.11664 153.4
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