CID 2747168

691868-49-2

Structural Information

Molecular Formula

C₁₀H₇F₆NS

SMILES

C1=C(C=C(C=C1C(F)(F)F)C(F)(F)F)CC(=S)N

InChI

InChI=1S/C10H7F6NS/c11-9(12,13)6-1-5(3-8(17)18)2-7(4-6)10(14,15)16/h1-2,4H,3H2,(H2,17,18)

InChIKey

BBRJGUROVZDJPY-UHFFFAOYSA-N

Compound name

2-[3,5-bis(trifluoromethyl)phenyl]ethanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 287.02032 Da
Monoisotopic Mass: 3.1
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]+	288.02760	171.1
[M+Na]+	310.00954	175.0
[M+NH4]+	305.05414	173.3
[M+K]+	325.98348	170.0
[M-H]-	286.01304	164.9
[M+Na-2H]-	307.99499	170.9
[M]+	287.01977	169.8
[M]-	287.02087	169.8

Literature stripe

literature stripe

Patent stripe

patents stripe