CID 2735907

175203-50-6

Structural Information

Molecular Formula

C₁₂H₁₁F₃N₂S

SMILES

C1=CC=C2C(=C1)C(=CC(=N2)C(F)(F)F)SCCN

InChI

InChI=1S/C12H11F3N2S/c13-12(14,15)11-7-10(18-6-5-16)8-3-1-2-4-9(8)17-11/h1-4,7H,5-6,16H2

InChIKey

SIVFTOISFTWFPU-UHFFFAOYSA-N

Compound name

2-[2-(trifluoromethyl)quinolin-4-yl]sulfanylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 272.0595 Da
Monoisotopic Mass: 2.7
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]+	273.06678	154.6
[M+Na]+	295.04872	164.1
[M-H]-	271.05222	153.5
[M+NH4]+	290.09332	171.1
[M+K]+	311.02266	158.1
[M+H-H2O]+	255.05676	145.3
[M+HCOO]-	317.05770	167.3
[M+CH3COO]-	331.07335	198.5
[M+Na-2H]-	293.03417	158.6
[M]+	272.05895	152.4
[M]-	272.06005	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe