CID 10978953

Tert-butyl (2e)-3-(6-bromopyridin-2-yl)prop-2-enoate

Structural Information

Molecular Formula

C₁₂H₁₄BrNO₂

SMILES

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

InChI

InChI=1S/C12H14BrNO2/c1-12(2,3)16-11(15)8-7-9-5-4-6-10(13)14-9/h4-8H,1-3H3/b8-7+

InChIKey

SKOSYVLSRISWHZ-BQYQJAHWSA-N

Compound name

tert-butyl (E)-3-(6-bromo-2-pyridinyl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.02078 Da
Monoisotopic Mass: 3.2
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]+	284.028056	155.7
[M+Na]+	306.009998	166.8
[M-H]-	282.013504	160.8
[M+NH4]+	301.054603	174.4
[M+K]+	321.983938	155.7
[M+H-H2O]+	266.018040	155.4
[M+HCOO]-	328.018981	174.0
[M+CH3COO]-	342.034631	195.2
[M+Na-2H]-	303.995446	162.2
[M]+	283.02023142	176.3
[M]-	283.02132858	176.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.