CID 3766939

618078-88-9

Structural Information

Molecular Formula
C23H28N2O5S2
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)NC2=C(C3=C(S2)CCCC3)C(=O)NC4CCS(=O)(=O)C4
InChI
InChI=1S/C23H28N2O5S2/c1-14-6-5-7-15(2)21(14)30-12-19(26)25-23-20(17-8-3-4-9-18(17)31-23)22(27)24-16-10-11-32(28,29)13-16/h5-7,16H,3-4,8-13H2,1-2H3,(H,24,27)(H,25,26)
InChIKey
ASWIIAQEMZDKKK-UHFFFAOYSA-N
Compound name
2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.14395 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.15123 209.4
[M+Na]+ 499.13317 213.8
[M-H]- 475.13667 218.4
[M+NH4]+ 494.17777 223.5
[M+K]+ 515.10711 209.1
[M+H-H2O]+ 459.14121 204.4
[M+HCOO]- 521.14215 218.9
[M+CH3COO]- 535.15780 234.8
[M+Na-2H]- 497.11862 206.6
[M]+ 476.14340 212.3
[M]- 476.14450 212.3
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.