CID 3613839

20293-32-7

Structural Information

Molecular Formula

C₉H₈F₃NOS

SMILES

C1=CC(=CC(=C1)OCC(=S)N)C(F)(F)F

InChI

InChI=1S/C9H8F3NOS/c10-9(11,12)6-2-1-3-7(4-6)14-5-8(13)15/h1-4H,5H2,(H2,13,15)

InChIKey

OXPKSHGBXIELIA-UHFFFAOYSA-N

Compound name

2-[3-(trifluoromethyl)phenoxy]ethanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 235.02786 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	236.03514	144.5
[M+Na]+	258.01708	152.5
[M-H]-	234.02058	143.9
[M+NH4]+	253.06168	162.2
[M+K]+	273.99102	148.5
[M+H-H2O]+	218.02512	136.0
[M+HCOO]-	280.02606	158.7
[M+CH3COO]-	294.04171	190.3
[M+Na-2H]-	256.00253	145.9
[M]+	235.02731	141.2
[M]-	235.02841	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe