CID 6454

Cyclopentobarbital

Structural Information

Molecular Formula
C12H14N2O3
SMILES
C=CCC1(C(=O)NC(=O)NC1=O)C2CCC=C2
InChI
InChI=1S/C12H14N2O3/c1-2-7-12(8-5-3-4-6-8)9(15)13-11(17)14-10(12)16/h2-3,5,8H,1,4,6-7H2,(H2,13,14,15,16,17)
InChIKey
XOVJAYNMQDTIJD-UHFFFAOYSA-N
Compound name
5-cyclopent-2-en-1-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1917
Patents

234.10045 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.10773 152.6
[M+Na]+ 257.08967 159.8
[M-H]- 233.09317 153.7
[M+NH4]+ 252.13427 169.9
[M+K]+ 273.06361 154.8
[M+H-H2O]+ 217.09771 146.1
[M+HCOO]- 279.09865 168.4
[M+CH3COO]- 293.11430 183.7
[M+Na-2H]- 255.07512 153.5
[M]+ 234.09990 146.4
[M]- 234.10100 146.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe