CID 11983730

850363-42-7

Structural Information

Molecular Formula

C₁₃H₁₈BrNO₂

SMILES

CC(C1=CC=C(C=C1)Br)NC(=O)OC(C)(C)C

InChI

InChI=1S/C13H18BrNO2/c1-9(10-5-7-11(14)8-6-10)15-12(16)17-13(2,3)4/h5-9H,1-4H3,(H,15,16)

InChIKey

KECPRZHCNCDSET-UHFFFAOYSA-N

Compound name

tert-butyl N-[1-(4-bromophenyl)ethyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 644
Patents: 299.0521 Da
Monoisotopic Mass: 3.5
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]+	300.05938	159.4
[M+Na]+	322.04132	160.6
[M+NH4]+	317.08592	162.9
[M+K]+	338.01526	161.8
[M-H]-	298.04482	159.1
[M+Na-2H]-	320.02677	161.5
[M]+	299.05155	158.2
[M]-	299.05265	158.2

Literature stripe

literature stripe

Patent stripe

patents stripe