CID 15955351

Chembl200991

Structural Information

Molecular Formula
C13H18N2O5S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NS(=O)(=O)C
InChI
InChI=1S/C13H18N2O5S2/c1-3-20-12(16)10-8-6-4-5-7-9(8)21-11(10)14-13(17)15-22(2,18)19/h3-7H2,1-2H3,(H2,14,15,17)
InChIKey
SQOQKRHOECNUPD-UHFFFAOYSA-N
Compound name
ethyl 2-(methylsulfonylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.0657 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.07298 176.2
[M+Na]+ 369.05492 180.9
[M-H]- 345.05842 179.2
[M+NH4]+ 364.09952 191.8
[M+K]+ 385.02886 177.6
[M+H-H2O]+ 329.06296 170.8
[M+HCOO]- 391.06390 186.2
[M+CH3COO]- 405.07955 209.3
[M+Na-2H]- 367.04037 177.4
[M]+ 346.06515 179.3
[M]- 346.06625 179.3
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

No patent data available for this compound.