CID 206502

1,3-bis(n-phenyl-2-isothioureidomethyl)-5-ethyl-5-phenylbarbituric acid dihydrobromide

Structural Information

Molecular Formula
C28H28N6O3S2
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)CSC(=NC2=CC=CC=C2)N)CSC(=NC3=CC=CC=C3)N)C4=CC=CC=C4
InChI
InChI=1S/C28H28N6O3S2/c1-2-28(20-12-6-3-7-13-20)23(35)33(18-38-25(29)31-21-14-8-4-9-15-21)27(37)34(24(28)36)19-39-26(30)32-22-16-10-5-11-17-22/h3-17H,2,18-19H2,1H3,(H2,29,31)(H2,30,32)
InChIKey
DYPYTFZZLFTBON-UHFFFAOYSA-N
Compound name
[5-ethyl-2,4,6-trioxo-5-phenyl-3-[(N'-phenylcarbamimidoyl)sulfanylmethyl]-1,3-diazinan-1-yl]methyl N'-phenylcarbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.16644 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.17372 228.5
[M+Na]+ 583.15566 231.6
[M-H]- 559.15916 237.3
[M+NH4]+ 578.20026 231.3
[M+K]+ 599.12960 223.3
[M+H-H2O]+ 543.16370 216.7
[M+HCOO]- 605.16464 238.5
[M+CH3COO]- 619.18029 259.7
[M+Na-2H]- 581.14111 228.9
[M]+ 560.16589 227.5
[M]- 560.16699 227.5
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.