CID 19627

Barbituric acid, 5-allyl-5-(p-fluorophenyl)-

Structural Information

Molecular Formula
C13H11FN2O3
SMILES
C=CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C13H11FN2O3/c1-2-7-13(8-3-5-9(14)6-4-8)10(17)15-12(19)16-11(13)18/h2-6H,1,7H2,(H2,15,16,17,18,19)
InChIKey
MDIOZGJOBRNKSK-UHFFFAOYSA-N
Compound name
5-(4-fluorophenyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.07538 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08266 156.8
[M+Na]+ 285.06460 165.7
[M-H]- 261.06810 157.1
[M+NH4]+ 280.10920 171.4
[M+K]+ 301.03854 159.7
[M+H-H2O]+ 245.07264 148.7
[M+HCOO]- 307.07358 171.8
[M+CH3COO]- 321.08923 190.5
[M+Na-2H]- 283.05005 159.4
[M]+ 262.07483 151.0
[M]- 262.07593 151.0
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.