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

literature stripe

Patent stripe

patents stripe