CID 503649

Chembl354695

Structural Information

Molecular Formula
C24H21NO5S
SMILES
CC(=O)OC1=CC=CC=C1C(=O)N(C2=CC=CC=C2)C(=S)OCCOC3=CC=CC=C3
InChI
InChI=1S/C24H21NO5S/c1-18(26)30-22-15-9-8-14-21(22)23(27)25(19-10-4-2-5-11-19)24(31)29-17-16-28-20-12-6-3-7-13-20/h2-15H,16-17H2,1H3
InChIKey
BJJFGZYMIPZZFS-UHFFFAOYSA-N
Compound name
[2-[2-phenoxyethoxycarbothioyl(phenyl)carbamoyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

435.11404 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.12132 205.1
[M+Na]+ 458.10326 208.0
[M-H]- 434.10676 214.9
[M+NH4]+ 453.14786 213.8
[M+K]+ 474.07720 205.0
[M+H-H2O]+ 418.11130 194.4
[M+HCOO]- 480.11224 222.2
[M+CH3COO]- 494.12789 228.4
[M+Na-2H]- 456.08871 204.2
[M]+ 435.11349 210.6
[M]- 435.11459 210.6
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.