CID 503686

Chembl355113

Structural Information

Molecular Formula
C22H15ClN2O5S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)N(C3=CC=C(C=C3)Cl)C(=O)C4=CC=CO4
InChI
InChI=1S/C22H15ClN2O5S/c23-14-7-9-15(10-8-14)25(21(28)18-6-3-12-29-18)22(31)30-13-11-24-19(26)16-4-1-2-5-17(16)20(24)27/h1-10,12H,11,13H2
InChIKey
PNQFAKVOOYJITA-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(furan-2-carbonyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

454.03903 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.04631 208.2
[M+Na]+ 477.02825 216.6
[M-H]- 453.03175 220.8
[M+NH4]+ 472.07285 220.5
[M+K]+ 493.00219 213.1
[M+H-H2O]+ 437.03629 201.7
[M+HCOO]- 499.03723 220.9
[M+CH3COO]- 513.05288 229.6
[M+Na-2H]- 475.01370 204.6
[M]+ 454.03848 217.6
[M]- 454.03958 217.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.