CID 8275

Talbutal

Structural Information

Molecular Formula
C11H16N2O3
SMILES
CCC(C)C1(C(=O)NC(=O)NC1=O)CC=C
InChI
InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
InChIKey
BJVVMKUXKQHWJK-UHFFFAOYSA-N
Compound name
5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

13
References

4686
Patents

224.11609 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.123366 149.9
[M+Na]+ 247.105308 157.1
[M-H]- 223.108814 147.9
[M+NH4]+ 242.149913 166.3
[M+K]+ 263.079248 153.4
[M+H-H2O]+ 207.113350 144.5
[M+HCOO]- 269.114291 164.3
[M+CH3COO]- 283.129941 185.5
[M+Na-2H]- 245.090756 151.4
[M]+ 224.11554142 146.1
[M]- 224.11663858 146.1
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