CID 144539

3-chloro-4-fluorobenzylamine

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CN)Cl)F

InChI

InChI=1S/C7H7ClFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H,4,10H2

InChIKey

LQAUXDMGRBWDIU-UHFFFAOYSA-N

Compound name

(3-chloro-4-fluorophenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 856
Patents: 159.0251 Da
Monoisotopic Mass: 1.5
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]+	160.03238	126.2
[M+Na]+	182.01432	139.5
[M+NH4]+	177.05892	135.5
[M+K]+	197.98826	132.3
[M-H]-	158.01782	128.3
[M+Na-2H]-	179.99977	133.7
[M]+	159.02455	128.9
[M]-	159.02565	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe