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]+ 268.12920 159.6
[M+Na]+ 290.11114 165.4
[M-H]- 266.11464 157.4
[M+NH4]+ 285.15574 173.6
[M+K]+ 306.08508 162.0
[M+H-H2O]+ 250.11918 153.7
[M+HCOO]- 312.12012 174.0
[M+CH3COO]- 326.13577 195.6
[M+Na-2H]- 288.09659 159.9
[M]+ 267.12137 155.4
[M]- 267.12247 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.