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]+ 356.16048 182.0
[M+Na]+ 378.14242 189.1
[M-H]- 354.14592 185.2
[M+NH4]+ 373.18702 193.5
[M+K]+ 394.11636 183.9
[M+H-H2O]+ 338.15046 173.5
[M+HCOO]- 400.15140 199.1
[M+CH3COO]- 414.16705 218.2
[M+Na-2H]- 376.12787 181.1
[M]+ 355.15265 181.2
[M]- 355.15375 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.