CID 9965610

289717-71-1

Structural Information

Molecular Formula

C₁₄H₁₂ClF₂NO

SMILES

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

InChI

InChI=1S/C14H12ClF2NO/c1-18-8-9-6-10(16)2-5-14(9)19-11-3-4-12(15)13(17)7-11/h2-7,18H,8H2,1H3

InChIKey

QLVUBIIDSKNVLZ-UHFFFAOYSA-N

Compound name

1-[2-(4-chloro-3-fluorophenoxy)-5-fluorophenyl]-N-methylmethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 52
Patents: 283.05756 Da
Monoisotopic Mass: 3.6
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]+	284.06484	158.7
[M+Na]+	306.04678	169.1
[M-H]-	282.05028	163.3
[M+NH4]+	301.09138	175.7
[M+K]+	322.02072	162.9
[M+H-H2O]+	266.05482	150.3
[M+HCOO]-	328.05576	177.6
[M+CH3COO]-	342.07141	202.6
[M+Na-2H]-	304.03223	162.5
[M]+	283.05701	160.1
[M]-	283.05811	160.1

Literature stripe

literature stripe

Patent stripe

patents stripe