CID 2757254

N-(tert-butoxycarbonyl)-3-bromoaniline

Structural Information

Molecular Formula

C₁₁H₁₄BrNO₂

SMILES

CC(C)(C)OC(=O)NC1=CC(=CC=C1)Br

InChI

InChI=1S/C11H14BrNO2/c1-11(2,3)15-10(14)13-9-6-4-5-8(12)7-9/h4-7H,1-3H3,(H,13,14)

InChIKey

VDFBCTSISJDKNW-UHFFFAOYSA-N

Compound name

tert-butyl N-(3-bromophenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 368
Patents: 271.02078 Da
Monoisotopic Mass: 3.8
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]+	272.028056	153.8
[M+Na]+	294.009998	164.0
[M-H]-	270.013504	160.1
[M+NH4]+	289.054603	173.8
[M+K]+	309.983938	153.5
[M+H-H2O]+	254.018040	153.4
[M+HCOO]-	316.018981	174.2
[M+CH3COO]-	330.034631	195.3
[M+Na-2H]-	291.995446	160.7
[M]+	271.02023142	173.2
[M]-	271.02132858	173.2

Literature stripe

literature stripe

Patent stripe

patents stripe