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 185.4
[M+Na]+ 373.15228 192.2
[M-H]- 349.15578 191.9
[M+NH4]+ 368.19688 195.3
[M+K]+ 389.12622 186.3
[M+H-H2O]+ 333.16032 174.2
[M+HCOO]- 395.16126 202.7
[M+CH3COO]- 409.17691 215.1
[M+Na-2H]- 371.13773 185.5
[M]+ 350.16251 184.9
[M]- 350.16361 184.9
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.