CID 22943245

Schembl340227

Structural Information

Molecular Formula

C₁₃H₁₈ClNO₂

SMILES

CC(C)(C)N[C@@H](CO)C(=O)C1=CC(=CC=C1)Cl

InChI

InChI=1S/C13H18ClNO2/c1-13(2,3)15-11(8-16)12(17)9-5-4-6-10(14)7-9/h4-7,11,15-16H,8H2,1-3H3/t11-/m0/s1

InChIKey

MYCARDPPKMGEQK-NSHDSACASA-N

Compound name

(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)-3-hydroxypropan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 540
Patents: 255.1026 Da
Monoisotopic Mass: 2.2
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]+	256.109876	157.9
[M+Na]+	278.091818	164.3
[M-H]-	254.095324	160.1
[M+NH4]+	273.136423	175.0
[M+K]+	294.065758	160.3
[M+H-H2O]+	238.099860	153.1
[M+HCOO]-	300.100801	173.3
[M+CH3COO]-	314.116451	195.2
[M+Na-2H]-	276.077266	161.0
[M]+	255.10205142	159.5
[M]-	255.10314858	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.