CID 5238060

68208-25-3

Structural Information

Molecular Formula

C₉H₁₂ClNO

SMILES

C1=CC(=CC(=C1)Cl)C(CCO)N

InChI

InChI=1S/C9H12ClNO/c10-8-3-1-2-7(6-8)9(11)4-5-12/h1-3,6,9,12H,4-5,11H2

InChIKey

YQMOQQKIRFWPQL-UHFFFAOYSA-N

Compound name

3-amino-3-(3-chlorophenyl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 185.06075 Da
Monoisotopic Mass: 1.1
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]+	186.06803	137.6
[M+Na]+	208.04997	149.8
[M+NH4]+	203.09457	146.4
[M+K]+	224.02391	143.3
[M-H]-	184.05347	139.9
[M+Na-2H]-	206.03542	144.1
[M]+	185.06020	140.2
[M]-	185.06130	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe