CID 120781

Barbituric acid, 1,3-diphenyl-5-ethyl-

Structural Information

Molecular Formula
C18H16N2O3
SMILES
CCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C18H16N2O3/c1-2-15-16(21)19(13-9-5-3-6-10-13)18(23)20(17(15)22)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3
InChIKey
YSHZZFGNQUKPQD-UHFFFAOYSA-N
Compound name
5-ethyl-1,3-diphenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

308.1161 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.123376 172.1
[M+Na]+ 331.105318 180.3
[M-H]- 307.108824 179.2
[M+NH4]+ 326.149923 183.8
[M+K]+ 347.079258 175.0
[M+H-H2O]+ 291.113360 161.6
[M+HCOO]- 353.114301 190.4
[M+CH3COO]- 367.129951 206.2
[M+Na-2H]- 329.090766 173.8
[M]+ 308.11555142 170.6
[M]- 308.11664858 170.6
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