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]+ 351.170336 185.4
[M+Na]+ 373.152278 192.2
[M-H]- 349.155784 191.9
[M+NH4]+ 368.196883 195.3
[M+K]+ 389.126218 186.3
[M+H-H2O]+ 333.160320 174.2
[M+HCOO]- 395.161261 202.7
[M+CH3COO]- 409.176911 215.1
[M+Na-2H]- 371.137726 185.5
[M]+ 350.16251142 184.9
[M]- 350.16360858 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.