CID 503678

Chembl165549

Structural Information

Molecular Formula
C22H15BrN2O4S2
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCOC(=S)N(C3=CC(=CC=C3)Br)C(=O)C4=CC=CS4
InChI
InChI=1S/C22H15BrN2O4S2/c23-14-5-3-6-15(13-14)25(21(28)18-9-4-12-31-18)22(30)29-11-10-24-19(26)16-7-1-2-8-17(16)20(24)27/h1-9,12-13H,10-11H2
InChIKey
PDXGISFHDFDMDM-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-bromophenyl)-N-(thiophene-2-carbonyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

513.96564 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.97292 201.2
[M+Na]+ 536.95486 212.4
[M-H]- 512.95836 214.6
[M+NH4]+ 531.99946 216.2
[M+K]+ 552.92880 200.7
[M+H-H2O]+ 496.96290 201.8
[M+HCOO]- 558.96384 212.5
[M+CH3COO]- 572.97949 212.9
[M+Na-2H]- 534.94031 199.9
[M]+ 513.96509 225.7
[M]- 513.96619 225.7
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.