CID 457619

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

Structural Information

Molecular Formula

C₁₀H₁₃ClFN

SMILES

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

InChI

InChI=1S/C10H13ClFN/c1-2-3-13-7-8-4-9(11)6-10(12)5-8/h4-6,13H,2-3,7H2,1H3

InChIKey

PHBRVPWSAOFHSN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 201.07205 Da
Monoisotopic Mass: 2.9
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]+	202.07933	140.9
[M+Na]+	224.06127	149.7
[M-H]-	200.06477	143.2
[M+NH4]+	219.10587	161.2
[M+K]+	240.03521	145.0
[M+H-H2O]+	184.06931	135.0
[M+HCOO]-	246.07025	160.5
[M+CH3COO]-	260.08590	188.0
[M+Na-2H]-	222.04672	146.3
[M]+	201.07150	142.0
[M]-	201.07260	142.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.