CID 503647

Chembl445132

Structural Information

Molecular Formula
C22H19NO3S
SMILES
C1=CC=C(C=C1)C(=O)N(C2=CC=CC=C2)C(=S)OCCOC3=CC=CC=C3
InChI
InChI=1S/C22H19NO3S/c24-21(18-10-4-1-5-11-18)23(19-12-6-2-7-13-19)22(27)26-17-16-25-20-14-8-3-9-15-20/h1-15H,16-17H2
InChIKey
DONDJKUIGHNFDX-UHFFFAOYSA-N
Compound name
O-(2-phenoxyethyl) N-benzoyl-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.10855 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.11583 190.8
[M+Na]+ 400.09777 194.5
[M-H]- 376.10127 200.6
[M+NH4]+ 395.14237 202.1
[M+K]+ 416.07171 190.2
[M+H-H2O]+ 360.10581 180.6
[M+HCOO]- 422.10675 209.1
[M+CH3COO]- 436.12240 217.8
[M+Na-2H]- 398.08322 192.2
[M]+ 377.10800 193.8
[M]- 377.10910 193.8
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.