CID 22041465

3,5-dimethyl-1-benzothiophene-2-sulfonyl chloride

Structural Information

Molecular Formula
C10H9ClO2S2
SMILES
CC1=CC2=C(C=C1)SC(=C2C)S(=O)(=O)Cl
InChI
InChI=1S/C10H9ClO2S2/c1-6-3-4-9-8(5-6)7(2)10(14-9)15(11,12)13/h3-5H,1-2H3
InChIKey
KYKSZOHCIBGWPY-UHFFFAOYSA-N
Compound name
3,5-dimethyl-1-benzothiophene-2-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

259.97324 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.98052 152.3
[M+Na]+ 282.96246 166.1
[M-H]- 258.96596 158.7
[M+NH4]+ 278.00706 174.6
[M+K]+ 298.93640 160.0
[M+H-H2O]+ 242.97050 149.4
[M+HCOO]- 304.97144 162.6
[M+CH3COO]- 318.98709 190.0
[M+Na-2H]- 280.94791 154.8
[M]+ 259.97269 160.9
[M]- 259.97379 160.9
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