CID 391242

Nsc690139

Structural Information

Molecular Formula
C18H21NO4S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NS(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C18H21NO4S2/c1-3-23-18(20)16-14-6-4-5-7-15(14)24-17(16)19-25(21,22)13-10-8-12(2)9-11-13/h8-11,19H,3-7H2,1-2H3
InChIKey
RMFPMCARNSZRLJ-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-methylphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

379.0912 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.09848 187.2
[M+Na]+ 402.08042 193.5
[M-H]- 378.08392 193.7
[M+NH4]+ 397.12502 202.2
[M+K]+ 418.05436 188.5
[M+H-H2O]+ 362.08846 181.2
[M+HCOO]- 424.08940 197.2
[M+CH3COO]- 438.10505 215.0
[M+Na-2H]- 400.06587 187.5
[M]+ 379.09065 191.0
[M]- 379.09175 191.0
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.