CID 457620

Benzenemethanamine, n-butyl-3-chloro-5-fluoro-

Structural Information

Molecular Formula

C₁₁H₁₅ClFN

SMILES

CCCCNCC1=CC(=CC(=C1)Cl)F

InChI

InChI=1S/C11H15ClFN/c1-2-3-4-14-8-9-5-10(12)7-11(13)6-9/h5-7,14H,2-4,8H2,1H3

InChIKey

KJMFIDSZWSKRED-UHFFFAOYSA-N

Compound name

N-[(3-chloro-5-fluorophenyl)methyl]butan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 215.0877 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]+	216.09498	145.6
[M+Na]+	238.07692	154.0
[M-H]-	214.08042	147.7
[M+NH4]+	233.12152	165.3
[M+K]+	254.05086	149.0
[M+H-H2O]+	198.08496	139.5
[M+HCOO]-	260.08590	164.8
[M+CH3COO]-	274.10155	191.0
[M+Na-2H]-	236.06237	150.5
[M]+	215.08715	147.1
[M]-	215.08825	147.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.