CID 3065039

N-allyl-n'-methylbarbital

Structural Information

Molecular Formula
C12H18N2O3
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)CC=C)C)CC
InChI
InChI=1S/C12H18N2O3/c1-5-8-14-10(16)12(6-2,7-3)9(15)13(4)11(14)17/h5H,1,6-8H2,2-4H3
InChIKey
CKMKJQCESOBOOT-UHFFFAOYSA-N
Compound name
5,5-diethyl-1-methyl-3-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.13174 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.139016 149.6
[M+Na]+ 261.120958 159.4
[M-H]- 237.124464 150.9
[M+NH4]+ 256.165563 167.6
[M+K]+ 277.094898 156.8
[M+H-H2O]+ 221.129000 144.0
[M+HCOO]- 283.129941 167.7
[M+CH3COO]- 297.145591 195.2
[M+Na-2H]- 259.106406 151.7
[M]+ 238.13119142 151.4
[M]- 238.13228858 151.4
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.