CID 39600

1,3-bis(2-isothioureidomethyl)phenobarbital dihydrobromide

Structural Information

Molecular Formula
C16H20N6O3S2
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)CSC(=N)N)CSC(=N)N)C2=CC=CC=C2
InChI
InChI=1S/C16H20N6O3S2/c1-2-16(10-6-4-3-5-7-10)11(23)21(8-26-13(17)18)15(25)22(12(16)24)9-27-14(19)20/h3-7H,2,8-9H2,1H3,(H3,17,18)(H3,19,20)
InChIKey
MYYOGLMPZPOMJW-UHFFFAOYSA-N
Compound name
[3-(carbamimidoylsulfanylmethyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]methyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.10382 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.11110 187.9
[M+Na]+ 431.09304 192.1
[M-H]- 407.09654 189.1
[M+NH4]+ 426.13764 196.3
[M+K]+ 447.06698 184.9
[M+H-H2O]+ 391.10108 180.1
[M+HCOO]- 453.10202 195.5
[M+CH3COO]- 467.11767 230.6
[M+Na-2H]- 429.07849 186.8
[M]+ 408.10327 184.4
[M]- 408.10437 184.4
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

No patent data available for this compound.