CID 854657

329779-41-1

Structural Information

Molecular Formula

C₁₃H₁₁ClFNO

SMILES

C1=CC=C(C(=C1)CNC2=CC(=C(C=C2)F)Cl)O

InChI

InChI=1S/C13H11ClFNO/c14-11-7-10(5-6-12(11)15)16-8-9-3-1-2-4-13(9)17/h1-7,16-17H,8H2

InChIKey

VAENDKVBNUCVBT-UHFFFAOYSA-N

Compound name

2-[(3-chloro-4-fluoroanilino)methyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 251.05132 Da
Monoisotopic Mass: 3.8
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]+	252.05860	151.5
[M+Na]+	274.04054	161.0
[M-H]-	250.04404	156.0
[M+NH4]+	269.08514	168.9
[M+K]+	290.01448	154.6
[M+H-H2O]+	234.04858	144.6
[M+HCOO]-	296.04952	170.4
[M+CH3COO]-	310.06517	193.2
[M+Na-2H]-	272.02599	156.8
[M]+	251.05077	151.5
[M]-	251.05187	151.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.