CID 15955342

Chembl369958

Structural Information

Molecular Formula
C19H22N2O5S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NS(=O)(=O)C3=CC=CC(=C3)C
InChI
InChI=1S/C19H22N2O5S2/c1-3-26-18(22)16-14-9-4-5-10-15(14)27-17(16)20-19(23)21-28(24,25)13-8-6-7-12(2)11-13/h6-8,11H,3-5,9-10H2,1-2H3,(H2,20,21,23)
InChIKey
LYPAQYKTAZSNHE-UHFFFAOYSA-N
Compound name
ethyl 2-[(3-methylphenyl)sulfonylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.09702 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10430 196.3
[M+Na]+ 445.08624 200.6
[M-H]- 421.08974 202.2
[M+NH4]+ 440.13084 208.7
[M+K]+ 461.06018 196.1
[M+H-H2O]+ 405.09428 189.8
[M+HCOO]- 467.09522 206.0
[M+CH3COO]- 481.11087 224.1
[M+Na-2H]- 443.07169 197.0
[M]+ 422.09647 199.6
[M]- 422.09757 199.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.