CID 454334

142979-93-9

Structural Information

Molecular Formula
C19H16N2O4S2
SMILES
C1=CC=C(C=C1)C(=O)SCC2(C(=O)NC(=O)N2)CSC(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H16N2O4S2/c22-15(13-7-3-1-4-8-13)26-11-19(17(24)20-18(25)21-19)12-27-16(23)14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,20,21,24,25)
InChIKey
VAVBPEARDVRFCA-UHFFFAOYSA-N
Compound name
S-[[4-(benzoylsulfanylmethyl)-2,5-dioxoimidazolidin-4-yl]methyl] benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

400.05515 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.06243 190.7
[M+Na]+ 423.04437 196.8
[M-H]- 399.04787 194.4
[M+NH4]+ 418.08897 201.5
[M+K]+ 439.01831 189.5
[M+H-H2O]+ 383.05241 183.9
[M+HCOO]- 445.05335 196.8
[M+CH3COO]- 459.06900 209.3
[M+Na-2H]- 421.02982 188.3
[M]+ 400.05460 190.7
[M]- 400.05570 190.7
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.