CID 503645

Chembl167718

Structural Information

Molecular Formula
C23H21NO4S
SMILES
C1=CC=C(C=C1)N(C(=O)COC2=CC=CC=C2)C(=S)OCCOC3=CC=CC=C3
InChI
InChI=1S/C23H21NO4S/c25-22(18-28-21-14-8-3-9-15-21)24(19-10-4-1-5-11-19)23(29)27-17-16-26-20-12-6-2-7-13-20/h1-15H,16-18H2
InChIKey
QNINKHGCRZZIGB-UHFFFAOYSA-N
Compound name
O-(2-phenoxyethyl) N-(2-phenoxyacetyl)-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.11914 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.12642 198.3
[M+Na]+ 430.10836 201.2
[M-H]- 406.11186 207.9
[M+NH4]+ 425.15296 208.2
[M+K]+ 446.08230 197.5
[M+H-H2O]+ 390.11640 187.6
[M+HCOO]- 452.11734 216.4
[M+CH3COO]- 466.13299 222.7
[M+Na-2H]- 428.09381 199.4
[M]+ 407.11859 203.0
[M]- 407.11969 203.0
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.