CID 47842

66171-53-7

Structural Information

Molecular Formula

C₁₃H₁₈ClNO₂

SMILES

CC(C)(C)OC(=O)C(C)(C1=CC(=CC=C1)Cl)N

InChI

InChI=1S/C13H18ClNO2/c1-12(2,3)17-11(16)13(4,15)9-6-5-7-10(14)8-9/h5-8H,15H2,1-4H3

InChIKey

KCVPGRABDLWWFX-UHFFFAOYSA-N

Compound name

tert-butyl 2-amino-2-(3-chlorophenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.1026 Da
Monoisotopic Mass: 2.7
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	157.8
[M+Na]+	278.091818	165.4
[M-H]-	254.095324	161.3
[M+NH4]+	273.136423	175.7
[M+K]+	294.065758	162.0
[M+H-H2O]+	238.099860	153.3
[M+HCOO]-	300.100801	173.5
[M+CH3COO]-	314.116451	196.0
[M+Na-2H]-	276.077266	162.5
[M]+	255.10205142	160.4
[M]-	255.10314858	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.