CID 503664

Chembl351474

Structural Information

Molecular Formula
C22H19NO2S2
SMILES
C1=CC=C(C=C1)C(=O)N(C2=CC=CC=C2)C(=S)OCCSC3=CC=CC=C3
InChI
InChI=1S/C22H19NO2S2/c24-21(18-10-4-1-5-11-18)23(19-12-6-2-7-13-19)22(26)25-16-17-27-20-14-8-3-9-15-20/h1-15H,16-17H2
InChIKey
DFLGTUYBJVKKCA-UHFFFAOYSA-N
Compound name
O-(2-phenylsulfanylethyl) N-benzoyl-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.08572 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.09300 192.3
[M+Na]+ 416.07494 196.5
[M-H]- 392.07844 201.5
[M+NH4]+ 411.11954 203.4
[M+K]+ 432.04888 190.1
[M+H-H2O]+ 376.08298 182.8
[M+HCOO]- 438.08392 205.0
[M+CH3COO]- 452.09957 219.7
[M+Na-2H]- 414.06039 192.6
[M]+ 393.08517 194.8
[M]- 393.08627 194.8
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

No patent data available for this compound.