CID 457615

Benzenemethanamine, 3,5-difluoro-n-pentyl-

Structural Information

Molecular Formula

C₁₂H₁₇F₂N

SMILES

CCCCCNCC1=CC(=CC(=C1)F)F

InChI

InChI=1S/C12H17F2N/c1-2-3-4-5-15-9-10-6-11(13)8-12(14)7-10/h6-8,15H,2-5,9H2,1H3

InChIKey

KOSOXXSXHGLZLE-UHFFFAOYSA-N

Compound name

N-[(3,5-difluorophenyl)methyl]pentan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 213.1329 Da
Monoisotopic Mass: 3.3
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]+	214.14018	146.5
[M+Na]+	236.12212	153.7
[M-H]-	212.12562	147.3
[M+NH4]+	231.16672	165.4
[M+K]+	252.09606	150.1
[M+H-H2O]+	196.13016	138.4
[M+HCOO]-	258.13110	168.9
[M+CH3COO]-	272.14675	193.0
[M+Na-2H]-	234.10757	150.8
[M]+	213.13235	145.2
[M]-	213.13345	145.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.