CID 391241

Nsc690138

Structural Information

Molecular Formula
C17H18BrNO4S2
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NS(=O)(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H18BrNO4S2/c1-2-23-17(20)15-13-5-3-4-6-14(13)24-16(15)19-25(21,22)12-9-7-11(18)8-10-12/h7-10,19H,2-6H2,1H3
InChIKey
XULLPFXSHNPYND-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-bromophenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.98605 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.99333 180.6
[M+Na]+ 465.97527 190.7
[M-H]- 441.97877 189.7
[M+NH4]+ 461.01987 197.1
[M+K]+ 481.94921 177.9
[M+H-H2O]+ 425.98331 181.1
[M+HCOO]- 487.98425 189.6
[M+CH3COO]- 501.99990 219.8
[M+Na-2H]- 463.96072 183.9
[M]+ 442.98550 202.3
[M]- 442.98660 202.3
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.