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]+ 309.12338 172.1
[M+Na]+ 331.10532 180.3
[M-H]- 307.10882 179.2
[M+NH4]+ 326.14992 183.8
[M+K]+ 347.07926 175.0
[M+H-H2O]+ 291.11336 161.6
[M+HCOO]- 353.11430 190.4
[M+CH3COO]- 367.12995 206.2
[M+Na-2H]- 329.09077 173.8
[M]+ 308.11555 170.6
[M]- 308.11665 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