CID 91397

3,5-dichloro-4-hydroxybenzenesulphonic acid

Structural Information

Molecular Formula
C6H4Cl2O4S
SMILES
C1=C(C=C(C(=C1Cl)O)Cl)S(=O)(=O)O
InChI
InChI=1S/C6H4Cl2O4S/c7-4-1-3(13(10,11)12)2-5(8)6(4)9/h1-2,9H,(H,10,11,12)
InChIKey
PGDCAFRJYQICAY-UHFFFAOYSA-N
Compound name
3,5-dichloro-4-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

241.92073 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.92801 138.3
[M+Na]+ 264.90995 150.0
[M-H]- 240.91345 140.6
[M+NH4]+ 259.95455 156.9
[M+K]+ 280.88389 144.4
[M+H-H2O]+ 224.91799 136.4
[M+HCOO]- 286.91893 145.8
[M+CH3COO]- 300.93458 180.2
[M+Na-2H]- 262.89540 142.0
[M]+ 241.92018 143.3
[M]- 241.92128 143.3
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

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