CID 11690668

Chembl199646

Structural Information

Molecular Formula
C20H24N2O5S2
SMILES
CCOC(=O)C1=C(SC2=C1CCC(C2)(C)C)NC(=O)NS(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H24N2O5S2/c1-4-27-18(23)16-14-10-11-20(2,3)12-15(14)28-17(16)21-19(24)22-29(25,26)13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H2,21,22,24)
InChIKey
RJPWFZALKDEYAR-UHFFFAOYSA-N
Compound name
ethyl 2-(benzenesulfonylcarbamoylamino)-6,6-dimethyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.11267 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.11995 199.4
[M+Na]+ 459.10189 204.0
[M-H]- 435.10539 205.1
[M+NH4]+ 454.14649 213.2
[M+K]+ 475.07583 199.7
[M+H-H2O]+ 419.10993 193.7
[M+HCOO]- 481.11087 208.7
[M+CH3COO]- 495.12652 226.5
[M+Na-2H]- 457.08734 201.7
[M]+ 436.11212 203.5
[M]- 436.11322 203.5
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.