CID 165935017

2680783-30-4

Structural Information

Molecular Formula

C₁₂H₁₇BrN₂O₂

SMILES

CC(C)(C)OC(=O)NCCC1=CC(=NC=C1)Br

InChI

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

InChIKey

GDKKIMMQMASIPC-UHFFFAOYSA-N

Compound name

tert-butyl N-[2-(2-bromo-4-pyridinyl)ethyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 300.04733 Da
Monoisotopic Mass: 2.8
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]+	301.054606	161.4
[M+Na]+	323.036548	171.1
[M-H]-	299.040054	166.1
[M+NH4]+	318.081153	179.0
[M+K]+	339.010488	160.2
[M+H-H2O]+	283.044590	159.9
[M+HCOO]-	345.045531	180.3
[M+CH3COO]-	359.061181	200.6
[M+Na-2H]-	321.021996	168.0
[M]+	300.04678142	181.6
[M]-	300.04787858	181.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe