CID 199866

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

Structural Information

Molecular Formula
C21H22N2O3
SMILES
CCCCCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H22N2O3/c1-2-3-6-15-18-19(24)22(16-11-7-4-8-12-16)21(26)23(20(18)25)17-13-9-5-10-14-17/h4-5,7-14,18H,2-3,6,15H2,1H3
InChIKey
JWQYKFIJMDTUFX-UHFFFAOYSA-N
Compound name
5-pentyl-1,3-diphenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.16306 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17034 186.0
[M+Na]+ 373.15228 200.8
[M+NH4]+ 368.19688 192.3
[M+K]+ 389.12622 192.3
[M-H]- 349.15578 190.5
[M+Na-2H]- 371.13773 193.6
[M]+ 350.16251 189.3
[M]- 350.16361 189.3
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

No patent data available for this compound.