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	155.7
[M+Na]+	295.04872	165.3
[M+NH4]+	290.09332	162.2
[M+K]+	311.02266	157.4
[M-H]-	271.05222	154.1
[M+Na-2H]-	293.03417	160.1
[M]+	272.05895	156.9
[M]-	272.06005	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe