CID 503681

Chembl164285

Structural Information

Molecular Formula
C23H18N2O4S2
SMILES
CC1=CC=C(C=C1)N(C(=O)C2=CC=CS2)C(=S)OCCN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C23H18N2O4S2/c1-15-8-10-16(11-9-15)25(22(28)19-7-4-14-31-19)23(30)29-13-12-24-20(26)17-5-2-3-6-18(17)21(24)27/h2-11,14H,12-13H2,1H3
InChIKey
CJLZVEIWGVHXFY-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(4-methylphenyl)-N-(thiophene-2-carbonyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.0708 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.07808 209.0
[M+Na]+ 473.06002 216.6
[M-H]- 449.06352 220.0
[M+NH4]+ 468.10462 222.2
[M+K]+ 489.03396 211.7
[M+H-H2O]+ 433.06806 202.5
[M+HCOO]- 495.06900 221.3
[M+CH3COO]- 509.08465 230.3
[M+Na-2H]- 471.04547 204.3
[M]+ 450.07025 215.8
[M]- 450.07135 215.8
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.