CID 57750386

1082584-93-7

Structural Information

Molecular Formula

C₁₃H₁₉ClN₂O₂

SMILES

CC(C)(C)OC(=O)NC(CN)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C13H19ClN2O2/c1-13(2,3)18-12(17)16-11(8-15)9-4-6-10(14)7-5-9/h4-7,11H,8,15H2,1-3H3,(H,16,17)

InChIKey

KBYUZRUJJSGVOD-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-amino-1-(4-chlorophenyl)ethyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 270.1135 Da
Monoisotopic Mass: 2.1
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]+	271.120776	163.4
[M+Na]+	293.102718	169.4
[M-H]-	269.106224	166.4
[M+NH4]+	288.147323	180.1
[M+K]+	309.076658	166.1
[M+H-H2O]+	253.110760	157.9
[M+HCOO]-	315.111701	180.7
[M+CH3COO]-	329.127351	200.8
[M+Na-2H]-	291.088166	166.0
[M]+	270.11295142	164.9
[M]-	270.11404858	164.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe