CID 457614

Benzenemethanamine, n-butyl-3,5-difluoro-

Structural Information

Molecular Formula

C₁₁H₁₅F₂N

SMILES

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

InChI

InChI=1S/C11H15F2N/c1-2-3-4-14-8-9-5-10(12)7-11(13)6-9/h5-7,14H,2-4,8H2,1H3

InChIKey

MRVMVGPOWMSSDI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 199.11725 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]+	200.12453	141.8
[M+Na]+	222.10647	149.5
[M-H]-	198.10997	142.8
[M+NH4]+	217.15107	161.3
[M+K]+	238.08041	146.2
[M+H-H2O]+	182.11451	134.0
[M+HCOO]-	244.11545	164.6
[M+CH3COO]-	258.13110	190.0
[M+Na-2H]-	220.09192	146.6
[M]+	199.11670	140.1
[M]-	199.11780	140.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.