CID 503675

Chembl424382

Structural Information

Molecular Formula
C24H18N2O5S2
SMILES
CC(=O)C1=CC(=CC=C1)N(C(=O)C2=CC=CS2)C(=S)OCCN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C24H18N2O5S2/c1-15(27)16-6-4-7-17(14-16)26(23(30)20-10-5-13-33-20)24(32)31-12-11-25-21(28)18-8-2-3-9-19(18)22(25)29/h2-10,13-14H,11-12H2,1H3
InChIKey
VNJHGRJSDJIQPJ-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-acetylphenyl)-N-(thiophene-2-carbonyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

478.0657 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.07298 215.5
[M+Na]+ 501.05492 221.9
[M-H]- 477.05842 226.4
[M+NH4]+ 496.09952 227.2
[M+K]+ 517.02886 217.7
[M+H-H2O]+ 461.06296 209.1
[M+HCOO]- 523.06390 226.7
[M+CH3COO]- 537.07955 235.4
[M+Na-2H]- 499.04037 210.2
[M]+ 478.06515 222.8
[M]- 478.06625 222.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.