CID 503691

Chembl165717

Structural Information

Molecular Formula
C22H15IN2O4S2
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)N(C3=CC=C(C=C3)I)C(=O)C4=CC=CS4
InChI
InChI=1S/C22H15IN2O4S2/c23-14-7-9-15(10-8-14)25(21(28)18-6-3-13-31-18)22(30)29-12-11-24-19(26)16-4-1-2-5-17(16)20(24)27/h1-10,13H,11-12H2
InChIKey
AJLSLCJZAADBOH-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-iodophenyl)-N-(thiophene-2-carbonyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

561.9518 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.95908 214.6
[M+Na]+ 584.94102 215.3
[M-H]- 560.94452 218.0
[M+NH4]+ 579.98562 222.9
[M+K]+ 600.91496 216.2
[M+H-H2O]+ 544.94906 204.5
[M+HCOO]- 606.95000 222.4
[M+CH3COO]- 620.96565 235.5
[M+Na-2H]- 582.92647 199.6
[M]+ 561.95125 217.9
[M]- 561.95235 217.9
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.