CID 7388

1,3-benzenedisulfonic acid

Structural Information

Molecular Formula
C6H6O6S2
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C6H6O6S2/c7-13(8,9)5-2-1-3-6(4-5)14(10,11)12/h1-4H,(H,7,8,9)(H,10,11,12)
InChIKey
WRUAHXANJKHFIL-UHFFFAOYSA-N
Compound name
benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

5131
Patents

237.96059 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.96787 145.7
[M+Na]+ 260.94981 154.5
[M-H]- 236.95331 146.7
[M+NH4]+ 255.99441 161.9
[M+K]+ 276.92375 150.1
[M+H-H2O]+ 220.95785 140.7
[M+HCOO]- 282.95879 156.0
[M+CH3COO]- 296.97444 177.3
[M+Na-2H]- 258.93526 150.7
[M]+ 237.96004 148.4
[M]- 237.96114 148.4
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