CID 138991472

2309464-99-9

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₂

SMILES

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

InChI

InChI=1S/C10H12BrNO2/c1-10(2,9(13)14-3)8-7(11)5-4-6-12-8/h4-6H,1-3H3

InChIKey

HLEKPYVMEIIRBB-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 257.00513 Da
Monoisotopic Mass: 2.3
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]+	258.01241	147.7
[M+Na]+	279.99435	159.2
[M-H]-	255.99785	153.0
[M+NH4]+	275.03895	167.3
[M+K]+	295.96829	149.1
[M+H-H2O]+	240.00239	147.6
[M+HCOO]-	302.00333	166.4
[M+CH3COO]-	316.01898	191.7
[M+Na-2H]-	277.97980	155.3
[M]+	257.00458	168.4
[M]-	257.00568	168.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe