CID 170912067

6-(chloromethyl)-1lambda6-benzothiophene-1,1-dione

Structural Information

Molecular Formula
C9H7ClO2S
SMILES
C1=CC(=CC2=C1C=CS2(=O)=O)CCl
InChI
InChI=1S/C9H7ClO2S/c10-6-7-1-2-8-3-4-13(11,12)9(8)5-7/h1-5H,6H2
InChIKey
ZKHDBYFFQGMRLX-UHFFFAOYSA-N
Compound name
6-(chloromethyl)-1-benzothiophene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.98553 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.99281 138.9
[M+Na]+ 236.97475 152.0
[M-H]- 212.97825 144.9
[M+NH4]+ 232.01935 164.5
[M+K]+ 252.94869 147.0
[M+H-H2O]+ 196.98279 135.9
[M+HCOO]- 258.98373 155.3
[M+CH3COO]- 272.99938 180.6
[M+Na-2H]- 234.96020 144.2
[M]+ 213.98498 145.4
[M]- 213.98608 145.4
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

No patent data available for this compound.