CID 58127036

1202897-25-3

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CC(=O)CN)F)Cl

InChI

InChI=1S/C9H9ClFNO/c10-8-2-1-6(4-9(8)11)3-7(13)5-12/h1-2,4H,3,5,12H2

InChIKey

INIAXAQVUYQLCK-UHFFFAOYSA-N

Compound name

1-amino-3-(4-chloro-3-fluorophenyl)propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 201.03568 Da
Monoisotopic Mass: 1.4
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]+	202.04296	138.1
[M+Na]+	224.02490	150.3
[M+NH4]+	219.06950	146.1
[M+K]+	239.99884	143.8
[M-H]-	200.02840	139.2
[M+Na-2H]-	222.01035	144.1
[M]+	201.03513	140.2
[M]-	201.03623	140.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe