CID 3050716

Barbituric acid, 1-(n-benzylcarbamoylmethyl)-5,5-diallyl-

Structural Information

Molecular Formula
C19H21N3O4
SMILES
C=CCC1(C(=O)N(C(=O)N(C1=O)CC(=O)N)CC2=CC=CC=C2)CC=C
InChI
InChI=1S/C19H21N3O4/c1-3-10-19(11-4-2)16(24)21(12-14-8-6-5-7-9-14)18(26)22(17(19)25)13-15(20)23/h3-9H,1-2,10-13H2,(H2,20,23)
InChIKey
HJWAFHRBWNWXBD-UHFFFAOYSA-N
Compound name
2-[3-benzyl-2,4,6-trioxo-5,5-bis(prop-2-enyl)-1,3-diazinan-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.1532 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.160476 182.0
[M+Na]+ 378.142418 189.1
[M-H]- 354.145924 185.2
[M+NH4]+ 373.187023 193.5
[M+K]+ 394.116358 183.9
[M+H-H2O]+ 338.150460 173.5
[M+HCOO]- 400.151401 199.1
[M+CH3COO]- 414.167051 218.2
[M+Na-2H]- 376.127866 181.1
[M]+ 355.15265142 181.2
[M]- 355.15374858 181.2
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.