CID 95636

5-allyl-5-isopropyl-1-methylbarbituric acid

Structural Information

Molecular Formula
C11H16N2O3
SMILES
CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C
InChI
InChI=1S/C11H16N2O3/c1-5-6-11(7(2)3)8(14)12-10(16)13(4)9(11)15/h5,7H,1,6H2,2-4H3,(H,12,14,16)
InChIKey
AXJXURWWUFZZKN-UHFFFAOYSA-N
Compound name
1-methyl-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

5216
Patents

224.11609 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.123366 147.4
[M+Na]+ 247.105308 156.0
[M-H]- 223.108814 147.1
[M+NH4]+ 242.149913 164.8
[M+K]+ 263.079248 153.2
[M+H-H2O]+ 207.113350 142.1
[M+HCOO]- 269.114291 163.3
[M+CH3COO]- 283.129941 189.3
[M+Na-2H]- 245.090756 148.8
[M]+ 224.11554142 145.8
[M]- 224.11663858 145.8
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