CID 138741

6406-91-3

Structural Information

Molecular Formula
C9H8O2S
SMILES
CC1=CS(=O)(=O)C2=CC=CC=C12
InChI
InChI=1S/C9H8O2S/c1-7-6-12(10,11)9-5-3-2-4-8(7)9/h2-6H,1H3
InChIKey
DCAZNDCIMXHKOS-UHFFFAOYSA-N
Compound name
3-methyl-1-benzothiophene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

180.0245 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.03178 134.6
[M+Na]+ 203.01372 147.9
[M+NH4]+ 198.05832 145.9
[M+K]+ 218.98766 139.0
[M-H]- 179.01722 137.0
[M+Na-2H]- 200.99917 142.1
[M]+ 180.02395 137.9
[M]- 180.02505 137.9
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