CID 59353280

1220419-39-5

Structural Information

Molecular Formula

C₁₂H₁₄BrNO₂

SMILES

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

InChI

InChI=1S/C12H14BrNO2/c1-12(2,3)16-11(15)5-4-9-6-10(13)8-14-7-9/h4-8H,1-3H3/b5-4+

InChIKey

ITWAJFFCKZFUBO-SNAWJCMRSA-N

Compound name

tert-butyl (E)-3-(5-bromopyridin-3-yl)prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 283.02078 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]+	284.02806	155.7
[M+Na]+	306.01000	166.8
[M-H]-	282.01350	160.8
[M+NH4]+	301.05460	174.4
[M+K]+	321.98394	155.7
[M+H-H2O]+	266.01804	155.4
[M+HCOO]-	328.01898	174.0
[M+CH3COO]-	342.03463	195.2
[M+Na-2H]-	303.99545	162.2
[M]+	283.02023	176.3
[M]-	283.02133	176.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe