CID 15955367

Ethyl 2-(1-piperidylsulfonylcarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate

Structural Information

Molecular Formula
C17H25N3O5S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NS(=O)(=O)N3CCCCC3
InChI
InChI=1S/C17H25N3O5S2/c1-2-25-16(21)14-12-8-4-5-9-13(12)26-15(14)18-17(22)19-27(23,24)20-10-6-3-7-11-20/h2-11H2,1H3,(H2,18,19,22)
InChIKey
BOCTWDRYALOCDJ-UHFFFAOYSA-N
Compound name
ethyl 2-(piperidin-1-ylsulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.12357 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.13085 191.6
[M+Na]+ 438.11279 193.1
[M-H]- 414.11629 195.0
[M+NH4]+ 433.15739 202.6
[M+K]+ 454.08673 189.6
[M+H-H2O]+ 398.12083 185.2
[M+HCOO]- 460.12177 196.8
[M+CH3COO]- 474.13742 221.0
[M+Na-2H]- 436.09824 191.8
[M]+ 415.12302 190.5
[M]- 415.12412 190.5
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.