CID 486299

Chembl55186

Structural Information

Molecular Formula
C15H11F3N2O3S
SMILES
COC1=CC(=CC(=C1)C(F)(F)F)S(=O)(=O)C2=CC=CC(=C2C#N)N
InChI
InChI=1S/C15H11F3N2O3S/c1-23-10-5-9(15(16,17)18)6-11(7-10)24(21,22)14-4-2-3-13(20)12(14)8-19/h2-7H,20H2,1H3
InChIKey
POZPQWWKQDWCKE-UHFFFAOYSA-N
Compound name
2-amino-6-[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

356.04425 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.05153 184.8
[M+Na]+ 379.03347 196.0
[M-H]- 355.03697 187.1
[M+NH4]+ 374.07807 196.2
[M+K]+ 395.00741 190.8
[M+H-H2O]+ 339.04151 168.9
[M+HCOO]- 401.04245 195.4
[M+CH3COO]- 415.05810 221.0
[M+Na-2H]- 377.01892 185.2
[M]+ 356.04370 178.9
[M]- 356.04480 178.9
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.