CID 52174

1,3-diphenyl-5-dodecylbarbituric acid

Structural Information

Molecular Formula
C28H36N2O3
SMILES
CCCCCCCCCCCCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C28H36N2O3/c1-2-3-4-5-6-7-8-9-10-17-22-25-26(31)29(23-18-13-11-14-19-23)28(33)30(27(25)32)24-20-15-12-16-21-24/h11-16,18-21,25H,2-10,17,22H2,1H3
InChIKey
FDIQZTLQFGRADN-UHFFFAOYSA-N
Compound name
5-dodecyl-1,3-diphenyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.27258 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.27986 215.8
[M+Na]+ 471.26180 219.3
[M-H]- 447.26530 220.7
[M+NH4]+ 466.30640 221.5
[M+K]+ 487.23574 211.9
[M+H-H2O]+ 431.26984 203.1
[M+HCOO]- 493.27078 230.5
[M+CH3COO]- 507.28643 235.5
[M+Na-2H]- 469.24725 212.2
[M]+ 448.27203 217.5
[M]- 448.27313 217.5
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.