CID 503688

Chembl484819

Structural Information

Molecular Formula
C23H15Cl2N3O4S
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)N(C3=CC=C(C=C3)Cl)C(=O)C4=C(N=CC=C4)Cl
InChI
InChI=1S/C23H15Cl2N3O4S/c24-14-7-9-15(10-8-14)28(22(31)18-6-3-11-26-19(18)25)23(33)32-13-12-27-20(29)16-4-1-2-5-17(16)21(27)30/h1-11H,12-13H2
InChIKey
MXVHDHDDYDCBAX-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-chlorophenyl)-N-(2-chloropyridine-3-carbonyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

499.01602 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.02330 212.5
[M+Na]+ 522.00524 221.4
[M-H]- 498.00874 222.0
[M+NH4]+ 517.04984 221.7
[M+K]+ 537.97918 215.0
[M+H-H2O]+ 482.01328 204.2
[M+HCOO]- 544.01422 218.3
[M+CH3COO]- 558.02987 220.9
[M+Na-2H]- 519.99069 209.6
[M]+ 499.01547 221.5
[M]- 499.01657 221.5
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.