CID 15955373

Chembl440391

Structural Information

Molecular Formula
C19H23N3O5S2
SMILES
CCOC(=O)C1=C(SC2=C1CCC(C2)(C)C)NC(=O)NS(=O)(=O)C3=CC=CC=N3
InChI
InChI=1S/C19H23N3O5S2/c1-4-27-17(23)15-12-8-9-19(2,3)11-13(12)28-16(15)21-18(24)22-29(25,26)14-7-5-6-10-20-14/h5-7,10H,4,8-9,11H2,1-3H3,(H2,21,22,24)
InChIKey
RDKRQOKUYFGGDU-UHFFFAOYSA-N
Compound name
ethyl 6,6-dimethyl-2-(pyridin-2-ylsulfonylcarbamoylamino)-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.1079 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.11518 198.2
[M+Na]+ 460.09712 203.3
[M-H]- 436.10062 202.9
[M+NH4]+ 455.14172 210.7
[M+K]+ 476.07106 199.2
[M+H-H2O]+ 420.10516 192.2
[M+HCOO]- 482.10610 206.8
[M+CH3COO]- 496.12175 226.2
[M+Na-2H]- 458.08257 201.1
[M]+ 437.10735 202.5
[M]- 437.10845 202.5
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.