CID 736795

17514-66-8

Structural Information

Molecular Formula
C9H7ClO2S
SMILES
CC1=CS(=O)(=O)C2=C1C=C(C=C2)Cl
InChI
InChI=1S/C9H7ClO2S/c1-6-5-13(11,12)9-3-2-7(10)4-8(6)9/h2-5H,1H3
InChIKey
GYZFDGWHPWNEKL-UHFFFAOYSA-N
Compound name
5-chloro-3-methyl-1-benzothiophene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

213.98553 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.99281 137.8
[M+Na]+ 236.97475 151.7
[M-H]- 212.97825 144.2
[M+NH4]+ 232.01935 163.7
[M+K]+ 252.94869 146.8
[M+H-H2O]+ 196.98279 135.2
[M+HCOO]- 258.98373 154.1
[M+CH3COO]- 272.99938 181.8
[M+Na-2H]- 234.96020 142.6
[M]+ 213.98498 144.7
[M]- 213.98608 144.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe