CID 486349

Chembl55951

Structural Information

Molecular Formula
C13H8Cl2N2O2S
SMILES
C1=CC(=C(C(=C1)S(=O)(=O)C2=CC(=CC(=C2)Cl)Cl)C#N)N
InChI
InChI=1S/C13H8Cl2N2O2S/c14-8-4-9(15)6-10(5-8)20(18,19)13-3-1-2-12(17)11(13)7-16/h1-6H,17H2
InChIKey
CHUHSBRSLSCCSX-UHFFFAOYSA-N
Compound name
2-amino-6-(3,5-dichlorophenyl)sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

325.96835 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.97563 180.1
[M+Na]+ 348.95757 193.7
[M-H]- 324.96107 186.4
[M+NH4]+ 344.00217 194.5
[M+K]+ 364.93151 185.8
[M+H-H2O]+ 308.96561 169.2
[M+HCOO]- 370.96655 187.0
[M+CH3COO]- 384.98220 213.6
[M+Na-2H]- 346.94302 180.8
[M]+ 325.96780 179.4
[M]- 325.96890 179.4
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

No patent data available for this compound.