CID 141424494

Tert-butyl n-[(2-amino-4-bromophenyl)methyl]carbamate

Structural Information

Molecular Formula

C₁₂H₁₇BrN₂O₂

SMILES

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

InChI

InChI=1S/C12H17BrN2O2/c1-12(2,3)17-11(16)15-7-8-4-5-9(13)6-10(8)14/h4-6H,7,14H2,1-3H3,(H,15,16)

InChIKey

YNIMOTBSMZWACH-UHFFFAOYSA-N

Compound name

tert-butyl N-[(2-amino-4-bromophenyl)methyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 300.04733 Da
Monoisotopic Mass: 3.0
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]+	301.054606	162.4
[M+Na]+	323.036548	171.9
[M-H]-	299.040054	168.1
[M+NH4]+	318.081153	180.7
[M+K]+	339.010488	160.5
[M+H-H2O]+	283.044590	160.8
[M+HCOO]-	345.045531	182.6
[M+CH3COO]-	359.061181	203.4
[M+Na-2H]-	321.021996	167.2
[M]+	300.04678142	180.6
[M]-	300.04787858	180.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.