CID 4301399

4-chloro-benzenesulfonic acid 2-chloro-phenyl ester

Structural Information

Molecular Formula
C12H8Cl2O3S
SMILES
C1=CC=C(C(=C1)OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl
InChI
InChI=1S/C12H8Cl2O3S/c13-9-5-7-10(8-6-9)18(15,16)17-12-4-2-1-3-11(12)14/h1-8H
InChIKey
HOGFADOEQYYQAL-UHFFFAOYSA-N
Compound name
(2-chlorophenyl) 4-chlorobenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

301.95712 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.96440 158.5
[M+Na]+ 324.94634 169.7
[M-H]- 300.94984 165.9
[M+NH4]+ 319.99094 175.7
[M+K]+ 340.92028 163.6
[M+H-H2O]+ 284.95438 153.7
[M+HCOO]- 346.95532 168.4
[M+CH3COO]- 360.97097 195.3
[M+Na-2H]- 322.93179 163.0
[M]+ 301.95657 165.5
[M]- 301.95767 165.5
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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