CID 56167

5-(2-bromoallyl)-5-propylbarbituric acid

Structural Information

Molecular Formula
C10H13BrN2O3
SMILES
CCCC1(C(=O)NC(=O)NC1=O)CC(=C)Br
InChI
InChI=1S/C10H13BrN2O3/c1-3-4-10(5-6(2)11)7(14)12-9(16)13-8(10)15/h2-5H2,1H3,(H2,12,13,14,15,16)
InChIKey
ISWRUGBQYRDOGS-UHFFFAOYSA-N
Compound name
5-(2-bromoprop-2-enyl)-5-propyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.01096 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.01824 151.4
[M+Na]+ 311.00018 161.8
[M-H]- 287.00368 152.2
[M+NH4]+ 306.04478 168.8
[M+K]+ 326.97412 149.1
[M+H-H2O]+ 271.00822 151.8
[M+HCOO]- 333.00916 164.1
[M+CH3COO]- 347.02481 192.4
[M+Na-2H]- 308.98563 154.8
[M]+ 288.01041 166.1
[M]- 288.01151 166.1
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.