CID 14630

Barbituric acid, 5-(2-bromoallyl)-5-(1-methylbutyl)-, sodium salt

Structural Information

Molecular Formula
C12H17BrN2O3
SMILES
CCCC(C)C1(C(=O)NC(=O)NC1=O)CC(=C)Br
InChI
InChI=1S/C12H17BrN2O3/c1-4-5-7(2)12(6-8(3)13)9(16)14-11(18)15-10(12)17/h7H,3-6H2,1-2H3,(H2,14,15,16,17,18)
InChIKey
ZGVCLZRQOUEZHG-UHFFFAOYSA-N
Compound name
5-(2-bromoprop-2-enyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

449
Patents

316.04224 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.04952 159.9
[M+Na]+ 339.03146 169.2
[M-H]- 315.03496 160.4
[M+NH4]+ 334.07606 176.2
[M+K]+ 355.00540 156.6
[M+H-H2O]+ 299.03950 160.2
[M+HCOO]- 361.04044 171.0
[M+CH3COO]- 375.05609 198.9
[M+Na-2H]- 337.01691 161.2
[M]+ 316.04169 174.6
[M]- 316.04279 174.6
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

patents stripe