CID 50989379

2-(trifluoromethyl)azepane hydrochloride

Structural Information

Molecular Formula

C₇H₁₂F₃N

SMILES

C1CCC(NCC1)C(F)(F)F

InChI

InChI=1S/C7H12F3N/c8-7(9,10)6-4-2-1-3-5-11-6/h6,11H,1-5H2

InChIKey

LUTXSAOOFHCLRO-UHFFFAOYSA-N

Compound name

2-(trifluoromethyl)azepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 167.09218 Da
Monoisotopic Mass: 2.2
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]+	168.099456	123.1
[M+Na]+	190.081398	126.6
[M-H]-	166.084904	120.6
[M+NH4]+	185.126003	140.0
[M+K]+	206.055338	128.6
[M+H-H2O]+	150.089440	115.4
[M+HCOO]-	212.090381	136.2
[M+CH3COO]-	226.106031	176.6
[M+Na-2H]-	188.066846	128.1
[M]+	167.09163142	110.0
[M]-	167.09272858	110.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe