CID 166340

1-benzyl-5-phenylbarbituric acid

Structural Information

Molecular Formula
C17H14N2O3
SMILES
C1=CC=C(C=C1)CN2C(=O)C(C(=O)NC2=O)C3=CC=CC=C3
InChI
InChI=1S/C17H14N2O3/c20-15-14(13-9-5-2-6-10-13)16(21)19(17(22)18-15)11-12-7-3-1-4-8-12/h1-10,14H,11H2,(H,18,20,22)
InChIKey
KCWWCWMGJOWTMY-UHFFFAOYSA-N
Compound name
1-benzyl-5-phenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1605
Patents

294.10043 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10771 168.1
[M+Na]+ 317.08965 175.4
[M-H]- 293.09315 173.6
[M+NH4]+ 312.13425 179.4
[M+K]+ 333.06359 169.4
[M+H-H2O]+ 277.09769 157.9
[M+HCOO]- 339.09863 185.3
[M+CH3COO]- 353.11428 199.6
[M+Na-2H]- 315.07510 170.7
[M]+ 294.09988 164.0
[M]- 294.10098 164.0
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