CID 170631

42293-27-6

Structural Information

Molecular Formula
C12H9Cl2NO4S
SMILES
C1=CC(=C(C=C1Cl)N)OC2=C(C=C(C=C2)Cl)S(=O)(=O)O
InChI
InChI=1S/C12H9Cl2NO4S/c13-7-1-3-10(9(15)5-7)19-11-4-2-8(14)6-12(11)20(16,17)18/h1-6H,15H2,(H,16,17,18)
InChIKey
WBHYFZRZFGQXBT-UHFFFAOYSA-N
Compound name
2-(2-amino-4-chlorophenoxy)-5-chlorobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

332.96292 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.97020 165.5
[M+Na]+ 355.95214 176.4
[M-H]- 331.95564 171.4
[M+NH4]+ 350.99674 180.4
[M+K]+ 371.92608 169.9
[M+H-H2O]+ 315.96018 161.1
[M+HCOO]- 377.96112 174.3
[M+CH3COO]- 391.97677 201.8
[M+Na-2H]- 353.93759 168.1
[M]+ 332.96237 171.2
[M]- 332.96347 171.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe