CID 457613

Benzenemethanamine, 3,5-difluoro-n-propyl-

Structural Information

Molecular Formula

C₁₀H₁₃F₂N

SMILES

CCCNCC1=CC(=CC(=C1)F)F

InChI

InChI=1S/C10H13F2N/c1-2-3-13-7-8-4-9(11)6-10(12)5-8/h4-6,13H,2-3,7H2,1H3

InChIKey

SOOBCOHBHTWLOZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 185.10161 Da
Monoisotopic Mass: 2.4
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]+	186.10889	137.1
[M+Na]+	208.09083	145.2
[M-H]-	184.09433	138.3
[M+NH4]+	203.13543	157.1
[M+K]+	224.06477	142.2
[M+H-H2O]+	168.09887	129.5
[M+HCOO]-	230.09981	160.2
[M+CH3COO]-	244.11546	186.9
[M+Na-2H]-	206.07628	142.5
[M]+	185.10106	135.1
[M]-	185.10216	135.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.