CID 15955341

Chembl371696

Structural Information

Molecular Formula
C18H20N2O5S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NS(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H20N2O5S2/c1-2-25-17(21)15-13-10-6-7-11-14(13)26-16(15)19-18(22)20-27(23,24)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H2,19,20,22)
InChIKey
FBEMWXLJTCNZNE-UHFFFAOYSA-N
Compound name
ethyl 2-(benzenesulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.08136 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.08864 192.1
[M+Na]+ 431.07058 196.2
[M-H]- 407.07408 198.0
[M+NH4]+ 426.11518 204.9
[M+K]+ 447.04452 191.8
[M+H-H2O]+ 391.07862 185.6
[M+HCOO]- 453.07956 202.3
[M+CH3COO]- 467.09521 220.0
[M+Na-2H]- 429.05603 193.8
[M]+ 408.08081 194.7
[M]- 408.08191 194.7
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.