CID 486344

Chembl292012

Structural Information

Molecular Formula
C13H8Cl2N2OS
SMILES
C1=CC(=C(C(=C1)S(=O)C2=C(C=CC(=C2)Cl)Cl)C#N)N
InChI
InChI=1S/C13H8Cl2N2OS/c14-8-4-5-10(15)13(6-8)19(18)12-3-1-2-11(17)9(12)7-16/h1-6H,17H2
InChIKey
LMDOMBRWBZIJCZ-UHFFFAOYSA-N
Compound name
2-amino-6-(2,5-dichlorophenyl)sulfinylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

309.97345 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.98073 172.5
[M+Na]+ 332.96267 185.8
[M-H]- 308.96617 178.6
[M+NH4]+ 328.00727 187.6
[M+K]+ 348.93661 177.6
[M+H-H2O]+ 292.97071 161.7
[M+HCOO]- 354.97165 179.7
[M+CH3COO]- 368.98730 182.9
[M+Na-2H]- 330.94812 172.0
[M]+ 309.97290 171.3
[M]- 309.97400 171.3
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

No patent data available for this compound.