CID 486329

Chembl54970

Structural Information

Molecular Formula
C15H11F3N2OS
SMILES
COC1=CC(=CC(=C1)C(F)(F)F)SC2=CC=CC(=C2C#N)N
InChI
InChI=1S/C15H11F3N2OS/c1-21-10-5-9(15(16,17)18)6-11(7-10)22-14-4-2-3-13(20)12(14)8-19/h2-7H,20H2,1H3
InChIKey
UEQHPFQYOWLASA-UHFFFAOYSA-N
Compound name
2-amino-6-[3-methoxy-5-(trifluoromethyl)phenyl]sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

324.0544 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.06168 174.0
[M+Na]+ 347.04362 185.3
[M-H]- 323.04712 176.3
[M+NH4]+ 342.08822 187.0
[M+K]+ 363.01756 179.2
[M+H-H2O]+ 307.05166 158.2
[M+HCOO]- 369.05260 185.6
[M+CH3COO]- 383.06825 218.0
[M+Na-2H]- 345.02907 173.7
[M]+ 324.05385 167.8
[M]- 324.05495 167.8
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.