CID 78157

3h-2,1-benzoxathiole 1,1-dioxide

Structural Information

Molecular Formula
C7H6O3S
SMILES
C1C2=CC=CC=C2S(=O)(=O)O1
InChI
InChI=1S/C7H6O3S/c8-11(9)7-4-2-1-3-6(7)5-10-11/h1-4H,5H2
InChIKey
SDJPPXJZWJEAPT-UHFFFAOYSA-N
Compound name
3H-2,1lambda6-benzoxathiole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

170.00377 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.01105 130.1
[M+Na]+ 192.99299 142.4
[M+NH4]+ 188.03759 140.9
[M+K]+ 208.96693 134.8
[M-H]- 168.99649 133.1
[M+Na-2H]- 190.97844 136.5
[M]+ 170.00322 133.3
[M]- 170.00432 133.3
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