CID 15955353

Chembl198181

Structural Information

Molecular Formula
C20H24N2O5S2
SMILES
CCOC(=O)C1=C(SC2=C1C(CCC2)C)NC(=O)NS(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C20H24N2O5S2/c1-4-27-19(23)17-16-13(3)6-5-7-15(16)28-18(17)21-20(24)22-29(25,26)14-10-8-12(2)9-11-14/h8-11,13H,4-7H2,1-3H3,(H2,21,22,24)
InChIKey
BNHHZXJJNKNZKJ-UHFFFAOYSA-N
Compound name
ethyl 4-methyl-2-[(4-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

436.11267 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.11995 200.3
[M+Na]+ 459.10189 204.9
[M-H]- 435.10539 206.4
[M+NH4]+ 454.14649 212.4
[M+K]+ 475.07583 200.3
[M+H-H2O]+ 419.10993 194.0
[M+HCOO]- 481.11087 209.6
[M+CH3COO]- 495.12652 228.3
[M+Na-2H]- 457.08734 200.1
[M]+ 436.11212 204.3
[M]- 436.11322 204.3
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.