CID 503682

Chembl350051

Structural Information

Molecular Formula
C24H20N2O5S
SMILES
CCC1=CC=C(C=C1)N(C(=O)C2=CC=CO2)C(=S)OCCN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C24H20N2O5S/c1-2-16-9-11-17(12-10-16)26(23(29)20-8-5-14-30-20)24(32)31-15-13-25-21(27)18-6-3-4-7-19(18)22(25)28/h3-12,14H,2,13,15H2,1H3
InChIKey
LDEPVGXZNMFOMJ-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-ethylphenyl)-N-(furan-2-carbonyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

448.10928 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.11656 209.2
[M+Na]+ 471.09850 216.0
[M-H]- 447.10200 221.4
[M+NH4]+ 466.14310 220.7
[M+K]+ 487.07244 213.4
[M+H-H2O]+ 431.10654 201.9
[M+HCOO]- 493.10748 225.8
[M+CH3COO]- 507.12313 232.0
[M+Na-2H]- 469.08395 205.1
[M]+ 448.10873 216.9
[M]- 448.10983 216.9
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.