CID 139022517

2344679-48-5

Structural Information

Molecular Formula

C₉H₁₀BrNO₂

SMILES

CC(C1=C(C=CC=N1)Br)C(=O)OC

InChI

InChI=1S/C9H10BrNO2/c1-6(9(12)13-2)8-7(10)4-3-5-11-8/h3-6H,1-2H3

InChIKey

QBUCORXJJOSBRT-UHFFFAOYSA-N

Compound name

methyl 2-(3-bromopyridin-2-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 242.98949 Da
Monoisotopic Mass: 1.9
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]+	243.99677	142.6
[M+Na]+	265.97871	153.8
[M-H]-	241.98221	147.8
[M+NH4]+	261.02331	162.6
[M+K]+	281.95265	144.0
[M+H-H2O]+	225.98675	142.2
[M+HCOO]-	287.98769	162.2
[M+CH3COO]-	302.00334	189.4
[M+Na-2H]-	263.96416	148.9
[M]+	242.98894	162.8
[M]-	242.99004	162.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.