CID 9861124

289716-94-5

Structural Information

Molecular Formula

C₁₄H₁₂Cl₂FNO

SMILES

CNCC1=C(C=CC(=C1)F)OC2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C14H12Cl2FNO/c1-18-8-9-6-10(17)2-5-14(9)19-11-3-4-12(15)13(16)7-11/h2-7,18H,8H2,1H3

InChIKey

FQEBOQLYHASAOY-UHFFFAOYSA-N

Compound name

1-[2-(3,4-dichlorophenoxy)-5-fluorophenyl]-N-methylmethanamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 57
Patents: 299.02798 Da
Monoisotopic Mass: 4.2
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]+	300.03526	162.0
[M+Na]+	322.01720	172.7
[M-H]-	298.02070	167.2
[M+NH4]+	317.06180	178.9
[M+K]+	337.99114	165.8
[M+H-H2O]+	282.02524	155.4
[M+HCOO]-	344.02618	176.9
[M+CH3COO]-	358.04183	204.2
[M+Na-2H]-	320.00265	165.6
[M]+	299.02743	165.9
[M]-	299.02853	165.9

Literature stripe

literature stripe

Patent stripe

patents stripe