CID 396760

Chembl164011

Structural Information

Molecular Formula
C22H18ClNO3S
SMILES
C1=CC=C(C=C1)N(C(=O)C2=CC=C(C=C2)Cl)C(=S)OCCOC3=CC=CC=C3
InChI
InChI=1S/C22H18ClNO3S/c23-18-13-11-17(12-14-18)21(25)24(19-7-3-1-4-8-19)22(28)27-16-15-26-20-9-5-2-6-10-20/h1-14H,15-16H2
InChIKey
WQZSVPCGCSOLCL-UHFFFAOYSA-N
Compound name
O-(2-phenoxyethyl) N-(4-chlorobenzoyl)-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

411.06958 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.07686 195.7
[M+Na]+ 434.05880 201.1
[M-H]- 410.06230 206.1
[M+NH4]+ 429.10340 207.1
[M+K]+ 450.03274 195.5
[M+H-H2O]+ 394.06684 186.7
[M+HCOO]- 456.06778 209.7
[M+CH3COO]- 470.08343 222.4
[M+Na-2H]- 432.04425 196.3
[M]+ 411.06903 201.8
[M]- 411.07013 201.8
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.