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]+ 239.13902 149.6
[M+Na]+ 261.12096 159.4
[M-H]- 237.12446 150.9
[M+NH4]+ 256.16556 167.6
[M+K]+ 277.09490 156.8
[M+H-H2O]+ 221.12900 144.0
[M+HCOO]- 283.12994 167.7
[M+CH3COO]- 297.14559 195.2
[M+Na-2H]- 259.10641 151.7
[M]+ 238.13119 151.4
[M]- 238.13229 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.