CID 120657

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

Structural Information

Molecular Formula
C12H11FN2O3
SMILES
CCC1(C(=O)NC(=O)NC1=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C12H11FN2O3/c1-2-12(7-3-5-8(13)6-4-7)9(16)14-11(18)15-10(12)17/h3-6H,2H2,1H3,(H2,14,15,16,17,18)
InChIKey
YLIOCISFAXOPFX-UHFFFAOYSA-N
Compound name
5-ethyl-5-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

250.07536 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.08264 153.7
[M+Na]+ 273.06458 162.7
[M-H]- 249.06808 154.1
[M+NH4]+ 268.10918 168.9
[M+K]+ 289.03852 157.6
[M+H-H2O]+ 233.07262 145.7
[M+HCOO]- 295.07356 168.9
[M+CH3COO]- 309.08921 188.2
[M+Na-2H]- 271.05003 156.8
[M]+ 250.07481 148.2
[M]- 250.07591 148.2
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

patents stripe