CID 6478417

Chembl165288

Structural Information

Molecular Formula
C24H21NO2S
SMILES
C1=CC=C(C=C1)CCOC(=S)N(C2=CC=CC=C2)C(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C24H21NO2S/c26-23(17-16-20-10-4-1-5-11-20)25(22-14-8-3-9-15-22)24(28)27-19-18-21-12-6-2-7-13-21/h1-17H,18-19H2/b17-16+
InChIKey
HNMNVBZJENEDFS-WUKNDPDISA-N
Compound name
O-(2-phenylethyl) N-phenyl-N-[(E)-3-phenylprop-2-enoyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.1293 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.13658 195.7
[M+Na]+ 410.11852 199.1
[M-H]- 386.12202 205.2
[M+NH4]+ 405.16312 206.7
[M+K]+ 426.09246 193.1
[M+H-H2O]+ 370.12656 185.4
[M+HCOO]- 432.12750 213.3
[M+CH3COO]- 446.14315 220.2
[M+Na-2H]- 408.10397 195.9
[M]+ 387.12875 197.2
[M]- 387.12985 197.2
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.