CID 3777667

1,3,2lambda6-benzodioxathiole-2,2-dione

Structural Information

Molecular Formula
C6H4O4S
SMILES
C1=CC=C2C(=C1)OS(=O)(=O)O2
InChI
InChI=1S/C6H4O4S/c7-11(8)9-5-3-1-2-4-6(5)10-11/h1-4H
InChIKey
ORZMSMCZBZARKY-UHFFFAOYSA-N
Compound name
1,3,2lambda6-benzodioxathiole 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

941
Patents

171.98303 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.990306 125.0
[M+Na]+ 194.972248 136.9
[M-H]- 170.975754 132.2
[M+NH4]+ 190.016853 148.5
[M+K]+ 210.946188 137.7
[M+H-H2O]+ 154.980290 121.9
[M+HCOO]- 216.981231 144.5
[M+CH3COO]- 230.996881 141.2
[M+Na-2H]- 192.957696 134.2
[M]+ 171.98248142 130.8
[M]- 171.98357858 130.8
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