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

8
Patents

289.94742 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.95470 159.2
[M+Na]+ 312.93664 171.5
[M-H]- 288.94014 165.2
[M+NH4]+ 307.98124 179.6
[M+K]+ 328.91058 166.5
[M+H-H2O]+ 272.94468 156.0
[M+HCOO]- 334.94562 169.1
[M+CH3COO]- 348.96127 192.2
[M+Na-2H]- 310.92209 162.0
[M]+ 289.94687 168.9
[M]- 289.94797 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