CID 503651

Chembl165232

Structural Information

Molecular Formula
C22H17Cl2NO3S
SMILES
C1=CC=C(C=C1)N(C(=O)C2=CC(=CC(=C2)Cl)Cl)C(=S)OCCOC3=CC=CC=C3
InChI
InChI=1S/C22H17Cl2NO3S/c23-17-13-16(14-18(24)15-17)21(26)25(19-7-3-1-4-8-19)22(29)28-12-11-27-20-9-5-2-6-10-20/h1-10,13-15H,11-12H2
InChIKey
IJLMEFFRGWXVNZ-UHFFFAOYSA-N
Compound name
O-(2-phenoxyethyl) N-(3,5-dichlorobenzoyl)-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.0306 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.03788 199.4
[M+Na]+ 468.01982 206.0
[M-H]- 444.02332 209.5
[M+NH4]+ 463.06442 210.3
[M+K]+ 483.99376 199.6
[M+H-H2O]+ 428.02786 191.4
[M+HCOO]- 490.02880 208.5
[M+CH3COO]- 504.04445 227.3
[M+Na-2H]- 466.00527 198.9
[M]+ 445.03005 207.6
[M]- 445.03115 207.6
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.