CID 253535

3,4-dichlorobenzenesulfonic acid

Structural Information

Molecular Formula
C6H4Cl2O3S
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)Cl)Cl
InChI
InChI=1S/C6H4Cl2O3S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,(H,9,10,11)
InChIKey
WIWQDBABYGRKEW-UHFFFAOYSA-N
Compound name
3,4-dichlorobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

277
Patents

225.92583 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.93311 142.5
[M+Na]+ 248.91505 156.1
[M+NH4]+ 243.95965 150.8
[M+K]+ 264.88899 148.3
[M-H]- 224.91855 142.9
[M+Na-2H]- 246.90050 148.1
[M]+ 225.92528 145.6
[M]- 225.92638 145.6
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

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