CID 15955352

Chembl382984

Structural Information

Molecular Formula
C16H24N2O5S2
SMILES
CCCCS(=O)(=O)NC(=O)NC1=C(C2=C(S1)CCCC2)C(=O)OCC
InChI
InChI=1S/C16H24N2O5S2/c1-3-5-10-25(21,22)18-16(20)17-14-13(15(19)23-4-2)11-8-6-7-9-12(11)24-14/h3-10H2,1-2H3,(H2,17,18,20)
InChIKey
GJIVBQZMGXPSHL-UHFFFAOYSA-N
Compound name
ethyl 2-(butylsulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.11267 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.11995 188.6
[M+Na]+ 411.10189 191.9
[M-H]- 387.10539 190.9
[M+NH4]+ 406.14649 202.5
[M+K]+ 427.07583 188.0
[M+H-H2O]+ 371.10993 182.6
[M+HCOO]- 433.11087 197.5
[M+CH3COO]- 447.12652 218.0
[M+Na-2H]- 409.08734 188.5
[M]+ 388.11212 192.7
[M]- 388.11322 192.7
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.