CID 391240

Nsc690137

Structural Information

Molecular Formula
C17H19NO4S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NS(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H19NO4S2/c1-2-22-17(19)15-13-10-6-7-11-14(13)23-16(15)18-24(20,21)12-8-4-3-5-9-12/h3-5,8-9,18H,2,6-7,10-11H2,1H3
InChIKey
CBQRZBXNKYYYEB-UHFFFAOYSA-N
Compound name
ethyl 2-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

365.07556 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.08284 183.1
[M+Na]+ 388.06478 189.3
[M-H]- 364.06828 189.6
[M+NH4]+ 383.10938 198.5
[M+K]+ 404.03872 184.4
[M+H-H2O]+ 348.07282 177.2
[M+HCOO]- 410.07376 193.6
[M+CH3COO]- 424.08941 210.9
[M+Na-2H]- 386.05023 184.5
[M]+ 365.07501 186.3
[M]- 365.07611 186.3
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

patents stripe