CID 85969475

2094851-04-2

Structural Information

Molecular Formula

C₁₂H₁₃F₃N₂O

SMILES

C1C(NCC2=CC=CC=C21)CNC(=O)C(F)(F)F

InChI

InChI=1S/C12H13F3N2O/c13-12(14,15)11(18)17-7-10-5-8-3-1-2-4-9(8)6-16-10/h1-4,10,16H,5-7H2,(H,17,18)

InChIKey

CVSQONQMGJVBQI-UHFFFAOYSA-N

Compound name

2,2,2-trifluoro-N-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 258.098 Da
Monoisotopic Mass: 1.8
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]+	259.105276	154.7
[M+Na]+	281.087218	160.5
[M-H]-	257.090724	151.7
[M+NH4]+	276.131823	170.0
[M+K]+	297.061158	155.9
[M+H-H2O]+	241.095260	145.3
[M+HCOO]-	303.096201	168.0
[M+CH3COO]-	317.111851	193.8
[M+Na-2H]-	279.072666	159.5
[M]+	258.09745142	145.9
[M]-	258.09854858	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe