CID 205809

5-allyl-5-(2'-acetamidopropyl)barbituric acid

Structural Information

Molecular Formula
C12H17N3O4
SMILES
CC(CC1(C(=O)NC(=O)NC1=O)CC=C)NC(=O)C
InChI
InChI=1S/C12H17N3O4/c1-4-5-12(6-7(2)13-8(3)16)9(17)14-11(19)15-10(12)18/h4,7H,1,5-6H2,2-3H3,(H,13,16)(H2,14,15,17,18,19)
InChIKey
PVNGECPOGVAPDI-UHFFFAOYSA-N
Compound name
N-[1-(2,4,6-trioxo-5-prop-2-enyl-1,3-diazinan-5-yl)propan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.12192 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.129196 159.6
[M+Na]+ 290.111138 165.4
[M-H]- 266.114644 157.4
[M+NH4]+ 285.155743 173.6
[M+K]+ 306.085078 162.0
[M+H-H2O]+ 250.119180 153.7
[M+HCOO]- 312.120121 174.0
[M+CH3COO]- 326.135771 195.6
[M+Na-2H]- 288.096586 159.9
[M]+ 267.12137142 155.4
[M]- 267.12246858 155.4
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.