CID 503671

Chembl351174

Structural Information

Molecular Formula
C22H15ClN2O4S2
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)N(C3=CC=CC=C3Cl)C(=O)C4=CC=CS4
InChI
InChI=1S/C22H15ClN2O4S2/c23-16-8-3-4-9-17(16)25(21(28)18-10-5-13-31-18)22(30)29-12-11-24-19(26)14-6-1-2-7-15(14)20(24)27/h1-10,13H,11-12H2
InChIKey
REQRTUQAMUXWKM-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-chlorophenyl)-N-(thiophene-2-carbonyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.01617 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.02345 211.7
[M+Na]+ 493.00539 220.3
[M-H]- 469.00889 223.2
[M+NH4]+ 488.04999 225.2
[M+K]+ 508.97933 214.6
[M+H-H2O]+ 453.01343 206.2
[M+HCOO]- 515.01437 220.0
[M+CH3COO]- 529.03002 221.1
[M+Na-2H]- 490.99084 207.2
[M]+ 470.01562 220.5
[M]- 470.01672 220.5
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.