CID 90097

23426-63-3

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C5H9BrO2/c1-5(2,6)4(7)8-3/h1-3H3

InChIKey

PQUSVJVVRXWKDG-UHFFFAOYSA-N

Compound name

methyl 2-bromo-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2646
Patents: 179.97859 Da
Monoisotopic Mass: 1.5
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]+	180.985866	129.9
[M+Na]+	202.967808	141.6
[M-H]-	178.971314	133.5
[M+NH4]+	198.012413	153.7
[M+K]+	218.941748	132.8
[M+H-H2O]+	162.975850	131.4
[M+HCOO]-	224.976791	149.8
[M+CH3COO]-	238.992441	178.6
[M+Na-2H]-	200.953256	138.0
[M]+	179.97804142	150.1
[M]-	179.97913858	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe