CID 13178319

Methyl 3-(chlorosulfonyl)-1-benzothiophene-2-carboxylate

Structural Information

Molecular Formula
C10H7ClO4S2
SMILES
COC(=O)C1=C(C2=CC=CC=C2S1)S(=O)(=O)Cl
InChI
InChI=1S/C10H7ClO4S2/c1-15-10(12)8-9(17(11,13)14)6-4-2-3-5-7(6)16-8/h2-5H,1H3
InChIKey
ZMSSTGLPSBEKBJ-UHFFFAOYSA-N
Compound name
methyl 3-chlorosulfonyl-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

289.94742 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.954696 159.2
[M+Na]+ 312.936638 171.5
[M-H]- 288.940144 165.2
[M+NH4]+ 307.981243 179.6
[M+K]+ 328.910578 166.5
[M+H-H2O]+ 272.944680 156.0
[M+HCOO]- 334.945621 169.1
[M+CH3COO]- 348.961271 192.2
[M+Na-2H]- 310.922086 162.0
[M]+ 289.94687142 168.9
[M]- 289.94796858 168.9
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