CID 503680

Chembl351741

Structural Information

Molecular Formula
C23H18N2O5S2
SMILES
COC1=CC=CC(=C1)N(C(=O)C2=CC=CS2)C(=S)OCCN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C23H18N2O5S2/c1-29-16-7-4-6-15(14-16)25(22(28)19-10-5-13-32-19)23(31)30-12-11-24-20(26)17-8-2-3-9-18(17)21(24)27/h2-10,13-14H,11-12H2,1H3
InChIKey
SGJLVNUBWLQFMS-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methoxyphenyl)-N-(thiophene-2-carbonyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

466.0657 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.07298 211.7
[M+Na]+ 489.05492 218.8
[M-H]- 465.05842 222.7
[M+NH4]+ 484.09952 224.1
[M+K]+ 505.02886 214.7
[M+H-H2O]+ 449.06296 205.2
[M+HCOO]- 511.06390 224.2
[M+CH3COO]- 525.07955 232.4
[M+Na-2H]- 487.04037 207.6
[M]+ 466.06515 219.9
[M]- 466.06625 219.9
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.