CID 3035109

3-(2-isothioureidomethyl)-1-methylphenobarbital hydrobromide

Structural Information

Molecular Formula
C15H18N4O3S
SMILES
CCC1(C(=O)N(C(=O)N(C1=O)CNC(=S)N)C)C2=CC=CC=C2
InChI
InChI=1S/C15H18N4O3S/c1-3-15(10-7-5-4-6-8-10)11(20)18(2)14(22)19(12(15)21)9-17-13(16)23/h4-8H,3,9H2,1-2H3,(H3,16,17,23)
InChIKey
XWLRITAXWSEFJF-UHFFFAOYSA-N
Compound name
(5-ethyl-3-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.10995 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.11723 176.7
[M+Na]+ 357.09917 185.9
[M+NH4]+ 352.14377 182.8
[M+K]+ 373.07311 177.6
[M-H]- 333.10267 178.3
[M+Na-2H]- 355.08462 181.5
[M]+ 334.10940 178.6
[M]- 334.11050 178.6
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.