CID 66616

2,5-dichlorobenzenesulfonic acid

Structural Information

Molecular Formula
C6H4Cl2O3S
SMILES
C1=CC(=C(C=C1Cl)S(=O)(=O)O)Cl
InChI
InChI=1S/C6H4Cl2O3S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3H,(H,9,10,11)
InChIKey
LFXZSGVZSSMCMB-UHFFFAOYSA-N
Compound name
2,5-dichlorobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1853
Patents

225.92583 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.93311 136.2
[M+Na]+ 248.91505 147.8
[M-H]- 224.91855 139.6
[M+NH4]+ 243.95965 156.0
[M+K]+ 264.88899 142.5
[M+H-H2O]+ 208.92309 133.9
[M+HCOO]- 270.92403 145.0
[M+CH3COO]- 284.93968 179.3
[M+Na-2H]- 246.90050 140.7
[M]+ 225.92528 141.3
[M]- 225.92638 141.3
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