CID 12937

5-allyl-1,3-diphenylbarbituric acid

Structural Information

Molecular Formula
C19H16N2O3
SMILES
C=CCC1C(=O)N(C(=O)N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C19H16N2O3/c1-2-9-16-17(22)20(14-10-5-3-6-11-14)19(24)21(18(16)23)15-12-7-4-8-13-15/h2-8,10-13,16H,1,9H2
InChIKey
CSCJXJYSSKSVQF-UHFFFAOYSA-N
Compound name
1,3-diphenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

320.1161 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12338 175.3
[M+Na]+ 343.10532 183.4
[M-H]- 319.10882 182.2
[M+NH4]+ 338.14992 186.4
[M+K]+ 359.07926 177.3
[M+H-H2O]+ 303.11336 164.7
[M+HCOO]- 365.11430 193.5
[M+CH3COO]- 379.12995 208.4
[M+Na-2H]- 341.09077 176.5
[M]+ 320.11555 173.4
[M]- 320.11665 173.4
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