CID 486356

Chembl55625

Structural Information

Molecular Formula
C13H6Cl2FNO2S
SMILES
C1=CC(=C(C(=C1)S(=O)(=O)C2=CC(=CC(=C2)Cl)Cl)C#N)F
InChI
InChI=1S/C13H6Cl2FNO2S/c14-8-4-9(15)6-10(5-8)20(18,19)13-3-1-2-12(16)11(13)7-17/h1-6H
InChIKey
MNSSAAVNRITOJM-UHFFFAOYSA-N
Compound name
2-(3,5-dichlorophenyl)sulfonyl-6-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.94803 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.95531 173.2
[M+Na]+ 351.93725 187.9
[M-H]- 327.94075 179.0
[M+NH4]+ 346.98185 188.2
[M+K]+ 367.91119 179.8
[M+H-H2O]+ 311.94529 161.7
[M+HCOO]- 373.94623 179.2
[M+CH3COO]- 387.96188 212.1
[M+Na-2H]- 349.92270 174.4
[M]+ 328.94748 173.2
[M]- 328.94858 173.2
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.