CID 521716

Nealbarbital

Structural Information

Molecular Formula
C12H18N2O3
SMILES
CC(C)(C)CC1(C(=O)NC(=O)NC1=O)CC=C
InChI
InChI=1S/C12H18N2O3/c1-5-6-12(7-11(2,3)4)8(15)13-10(17)14-9(12)16/h5H,1,6-7H2,2-4H3,(H2,13,14,15,16,17)
InChIKey
YHKPTICJRUESOY-UHFFFAOYSA-N
Compound name
5-(2,2-dimethylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

555
Patents

238.13174 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.139016 155.0
[M+Na]+ 261.120958 162.4
[M-H]- 237.124464 153.0
[M+NH4]+ 256.165563 171.0
[M+K]+ 277.094898 158.5
[M+H-H2O]+ 221.129000 150.0
[M+HCOO]- 283.129941 168.4
[M+CH3COO]- 297.145591 187.3
[M+Na-2H]- 259.106406 158.0
[M]+ 238.13119142 151.5
[M]- 238.13228858 151.5
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