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]+ 263.082656 156.8
[M+Na]+ 285.064598 165.7
[M-H]- 261.068104 157.1
[M+NH4]+ 280.109203 171.4
[M+K]+ 301.038538 159.7
[M+H-H2O]+ 245.072640 148.7
[M+HCOO]- 307.073581 171.8
[M+CH3COO]- 321.089231 190.5
[M+Na-2H]- 283.050046 159.4
[M]+ 262.07483142 151.0
[M]- 262.07592858 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.