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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	251.082636	153.7
[M+Na]+	273.064578	162.7
[M-H]-	249.068084	154.1
[M+NH4]+	268.109183	168.9
[M+K]+	289.038518	157.6
[M+H-H2O]+	233.072620	145.7
[M+HCOO]-	295.073561	168.9
[M+CH3COO]-	309.089211	188.2
[M+Na-2H]-	271.050026	156.8
[M]+	250.07481142	148.2
[M]-	250.07590858	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe