CID 503685

Chembl352047

Structural Information

Molecular Formula
C24H16Cl2N2O4S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)N(C3=CC=C(C=C3)Cl)C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H16Cl2N2O4S/c25-16-7-5-15(6-8-16)21(29)28(18-11-9-17(26)10-12-18)24(33)32-14-13-27-22(30)19-3-1-2-4-20(19)23(27)31/h1-12H,13-14H2
InChIKey
SMAKCUTWFCKLNL-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorobenzoyl)-N-(4-chlorophenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

498.02078 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.02806 214.4
[M+Na]+ 521.01000 222.9
[M-H]- 497.01350 225.0
[M+NH4]+ 516.05460 225.0
[M+K]+ 536.98394 216.4
[M+H-H2O]+ 481.01804 206.8
[M+HCOO]- 543.01898 221.1
[M+CH3COO]- 557.03463 223.1
[M+Na-2H]- 518.99545 210.9
[M]+ 498.02023 223.4
[M]- 498.02133 223.4
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.