CID 72216717

Sodium 2-(4-bromo-6-methylpyridin-2-yl)acetate

Structural Information

Molecular Formula

C₈H₈BrNO₂

SMILES

CC1=CC(=CC(=N1)CC(=O)O)Br

InChI

InChI=1S/C8H8BrNO2/c1-5-2-6(9)3-7(10-5)4-8(11)12/h2-3H,4H2,1H3,(H,11,12)

InChIKey

IVAVULBBXFBBCW-UHFFFAOYSA-N

Compound name

2-(4-bromo-6-methyl-2-pyridinyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 228.97385 Da
Monoisotopic Mass: 1.4
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]+	229.981126	137.9
[M+Na]+	251.963068	150.1
[M-H]-	227.966574	142.1
[M+NH4]+	247.007673	157.9
[M+K]+	267.937008	139.2
[M+H-H2O]+	211.971110	137.9
[M+HCOO]-	273.972051	157.2
[M+CH3COO]-	287.987701	185.0
[M+Na-2H]-	249.948516	144.7
[M]+	228.97330142	156.9
[M]-	228.97439858	156.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe