CID 15955344

Chembl373278

Structural Information

Molecular Formula
C18H19FN2O5S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NS(=O)(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H19FN2O5S2/c1-2-26-17(22)15-13-5-3-4-6-14(13)27-16(15)20-18(23)21-28(24,25)12-9-7-11(19)8-10-12/h7-10H,2-6H2,1H3,(H2,20,21,23)
InChIKey
WMSLBPHYISUUHI-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-fluorophenyl)sulfonylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.07193 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.07921 194.0
[M+Na]+ 449.06115 198.8
[M-H]- 425.06465 198.8
[M+NH4]+ 444.10575 206.2
[M+K]+ 465.03509 194.0
[M+H-H2O]+ 409.06919 186.8
[M+HCOO]- 471.07013 203.1
[M+CH3COO]- 485.08578 223.8
[M+Na-2H]- 447.04660 194.7
[M]+ 426.07138 196.1
[M]- 426.07248 196.1
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.