CID 486346

Chembl55387

Structural Information

Molecular Formula
C15H11F3N2O2S
SMILES
COC1=CC(=CC(=C1)C(F)(F)F)S(=O)C2=CC=CC(=C2C#N)N
InChI
InChI=1S/C15H11F3N2O2S/c1-22-10-5-9(15(16,17)18)6-11(7-10)23(21)14-4-2-3-13(20)12(14)8-19/h2-7H,20H2,1H3
InChIKey
NLDNQXYXLUCGOU-UHFFFAOYSA-N
Compound name
2-amino-6-[3-methoxy-5-(trifluoromethyl)phenyl]sulfinylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

340.04935 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.05663 178.4
[M+Na]+ 363.03857 189.2
[M-H]- 339.04207 180.6
[M+NH4]+ 358.08317 190.5
[M+K]+ 379.01251 183.7
[M+H-H2O]+ 323.04661 162.5
[M+HCOO]- 385.04755 189.2
[M+CH3COO]- 399.06320 220.0
[M+Na-2H]- 361.02402 177.1
[M]+ 340.04880 172.1
[M]- 340.04990 172.1
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.