CID 90238160

Methyl 3-(6-bromopyridin-3-yl)propanoate

Structural Information

Molecular Formula

C₉H₁₀BrNO₂

SMILES

COC(=O)CCC1=CN=C(C=C1)Br

InChI

InChI=1S/C9H10BrNO2/c1-13-9(12)5-3-7-2-4-8(10)11-6-7/h2,4,6H,3,5H2,1H3

InChIKey

KYKGGQGXJGGAQD-UHFFFAOYSA-N

Compound name

methyl 3-(6-bromo-3-pyridinyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 242.98949 Da
Monoisotopic Mass: 2.0
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]+	243.996766	142.3
[M+Na]+	265.978708	153.8
[M-H]-	241.982214	147.4
[M+NH4]+	261.023313	162.4
[M+K]+	281.952648	143.6
[M+H-H2O]+	225.986750	141.8
[M+HCOO]-	287.987691	162.9
[M+CH3COO]-	302.003341	188.5
[M+Na-2H]-	263.964156	149.8
[M]+	242.98894142	163.1
[M]-	242.99003858	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe