CID 6478418

Chembl165121

Structural Information

Molecular Formula
C24H21NO3S
SMILES
C1=CC=C(C=C1)/C=C/C(=O)N(C2=CC=CC=C2)C(=S)OCCOC3=CC=CC=C3
InChI
InChI=1S/C24H21NO3S/c26-23(17-16-20-10-4-1-5-11-20)25(21-12-6-2-7-13-21)24(29)28-19-18-27-22-14-8-3-9-15-22/h1-17H,18-19H2/b17-16+
InChIKey
ZTBGBZXASWZCDN-WUKNDPDISA-N
Compound name
O-(2-phenoxyethyl) N-phenyl-N-[(E)-3-phenylprop-2-enoyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.1242 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.13148 199.1
[M+Na]+ 426.11342 202.3
[M-H]- 402.11692 208.6
[M+NH4]+ 421.15802 209.4
[M+K]+ 442.08736 197.0
[M+H-H2O]+ 386.12146 188.6
[M+HCOO]- 448.12240 216.9
[M+CH3COO]- 462.13805 222.2
[M+Na-2H]- 424.09887 199.5
[M]+ 403.12365 202.0
[M]- 403.12475 202.0
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.