CID 68416

Brallobarbital

Structural Information

Molecular Formula
C10H11BrN2O3
SMILES
C=CCC1(C(=O)NC(=O)NC1=O)CC(=C)Br
InChI
InChI=1S/C10H11BrN2O3/c1-3-4-10(5-6(2)11)7(14)12-9(16)13-8(10)15/h3H,1-2,4-5H2,(H2,12,13,14,15,16)
InChIKey
DYODAJAEQDVYFX-UHFFFAOYSA-N
Compound name
5-(2-bromoprop-2-enyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1021
Patents

285.9953 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.002576 149.7
[M+Na]+ 308.984518 160.4
[M-H]- 284.988024 150.5
[M+NH4]+ 304.029123 167.1
[M+K]+ 324.958458 147.1
[M+H-H2O]+ 268.992560 150.2
[M+HCOO]- 330.993501 162.6
[M+CH3COO]- 345.009151 191.7
[M+Na-2H]- 306.969966 153.2
[M]+ 285.99475142 163.7
[M]- 285.99584858 163.7
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.