CID 12453839

Tert-butyl n-[(4-bromophenyl)methyl]carbamate

Structural Information

Molecular Formula

C₁₂H₁₆BrNO₂

SMILES

CC(C)(C)OC(=O)NCC1=CC=C(C=C1)Br

InChI

InChI=1S/C12H16BrNO2/c1-12(2,3)16-11(15)14-8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3,(H,14,15)

InChIKey

DJNCXSGGAMADNN-UHFFFAOYSA-N

Compound name

tert-butyl N-[(4-bromophenyl)methyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 521
Patents: 285.03644 Da
Monoisotopic Mass: 3.1
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]+	286.043716	158.5
[M+Na]+	308.025658	168.2
[M-H]-	284.029164	164.6
[M+NH4]+	303.070263	177.9
[M+K]+	323.999598	157.5
[M+H-H2O]+	268.033700	157.8
[M+HCOO]-	330.034641	178.5
[M+CH3COO]-	344.050291	198.1
[M+Na-2H]-	306.011106	164.8
[M]+	285.03589142	178.2
[M]-	285.03698858	178.2

Literature stripe

literature stripe

Patent stripe

patents stripe