CID 503670

Chembl351849

Structural Information

Molecular Formula
C24H20N2O4S2
SMILES
CCC1=CC=CC=C1N(C(=O)C2=CC=CS2)C(=S)OCCN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C24H20N2O4S2/c1-2-16-8-3-6-11-19(16)26(23(29)20-12-7-15-32-20)24(31)30-14-13-25-21(27)17-9-4-5-10-18(17)22(25)28/h3-12,15H,2,13-14H2,1H3
InChIKey
ASCVMMBBYCKNNV-UHFFFAOYSA-N
Compound name
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(2-ethylphenyl)-N-(thiophene-2-carbonyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.08646 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.09374 213.1
[M+Na]+ 487.07568 220.2
[M-H]- 463.07918 223.9
[M+NH4]+ 482.12028 225.7
[M+K]+ 503.04962 215.1
[M+H-H2O]+ 447.08372 206.4
[M+HCOO]- 509.08466 225.0
[M+CH3COO]- 523.10031 233.1
[M+Na-2H]- 485.06113 208.0
[M]+ 464.08591 220.2
[M]- 464.08701 220.2
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.