CID 16206180

Sodium 1,3-benzodioxole-5-sulphonate

Structural Information

Molecular Formula
C7H6O5S
SMILES
C1OC2=C(O1)C=C(C=C2)S(=O)(=O)O
InChI
InChI=1S/C7H6O5S/c8-13(9,10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2,(H,8,9,10)
InChIKey
WOZCSRYOBKSMBL-UHFFFAOYSA-N
Compound name
1,3-benzodioxole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

89
Patents

201.99359 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.000866 134.7
[M+Na]+ 224.982808 144.9
[M-H]- 200.986314 140.2
[M+NH4]+ 220.027413 154.1
[M+K]+ 240.956748 145.2
[M+H-H2O]+ 184.990850 131.3
[M+HCOO]- 246.991791 151.0
[M+CH3COO]- 261.007441 174.9
[M+Na-2H]- 222.968256 142.7
[M]+ 201.99304142 139.6
[M]- 201.99413858 139.6
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

patents stripe