CID 91636110

Ethyl 5-(chlorosulfonyl)-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula
C11H9ClO4S2
SMILES
CCOC(=O)C1=CC2=C(S1)C=CC(=C2)S(=O)(=O)Cl
InChI
InChI=1S/C11H9ClO4S2/c1-2-16-11(13)10-6-7-5-8(18(12,14)15)3-4-9(7)17-10/h3-6H,2H2,1H3
InChIKey
BVDNJDOKZQXNEB-UHFFFAOYSA-N
Compound name
ethyl 5-chlorosulfonyl-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

303.96307 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.97035 165.3
[M+Na]+ 326.95229 177.2
[M+NH4]+ 321.99689 173.4
[M+K]+ 342.92623 169.3
[M-H]- 302.95579 165.9
[M+Na-2H]- 324.93774 169.1
[M]+ 303.96252 168.4
[M]- 303.96362 168.4
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

patents stripe