CID 31196

5-allyl-5-(2-bromopropyl)-1-methylbarbituric acid

Structural Information

Molecular Formula
C11H15BrN2O3
SMILES
CC(CC1(C(=O)NC(=O)N(C1=O)C)CC=C)Br
InChI
InChI=1S/C11H15BrN2O3/c1-4-5-11(6-7(2)12)8(15)13-10(17)14(3)9(11)16/h4,7H,1,5-6H2,2-3H3,(H,13,15,17)
InChIKey
OQRQJOGRHNQERN-UHFFFAOYSA-N
Compound name
5-(2-bromopropyl)-1-methyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.0266 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.03388 153.1
[M+Na]+ 325.01582 164.4
[M-H]- 301.01932 155.5
[M+NH4]+ 320.06042 171.1
[M+K]+ 340.98976 152.5
[M+H-H2O]+ 285.02386 153.5
[M+HCOO]- 347.02480 167.0
[M+CH3COO]- 361.04045 198.7
[M+Na-2H]- 323.00127 156.1
[M]+ 302.02605 170.3
[M]- 302.02715 170.3
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.