CID 15955345

Chembl439523

Structural Information

Molecular Formula
C18H19ClN2O5S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)NS(=O)(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H19ClN2O5S2/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
HQZJAYWOAZBIGQ-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-chlorophenyl)sulfonylcarbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.0424 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.04968 198.3
[M+Na]+ 465.03162 203.7
[M-H]- 441.03512 204.9
[M+NH4]+ 460.07622 211.0
[M+K]+ 481.00556 198.2
[M+H-H2O]+ 425.03966 193.3
[M+HCOO]- 487.04060 204.2
[M+CH3COO]- 501.05625 224.7
[M+Na-2H]- 463.01707 199.2
[M]+ 442.04185 203.5
[M]- 442.04295 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.