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

2
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 163.6
[M+Na]+ 326.95229 175.5
[M-H]- 302.95579 169.4
[M+NH4]+ 321.99689 183.5
[M+K]+ 342.92623 170.2
[M+H-H2O]+ 286.96033 160.3
[M+HCOO]- 348.96127 173.2
[M+CH3COO]- 362.97692 195.1
[M+Na-2H]- 324.93774 166.0
[M]+ 303.96252 173.7
[M]- 303.96362 173.7
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