CID 140895

Methyl 3-bromo-2-(bromomethyl)propanoate

Structural Information

Molecular Formula

C₅H₈Br₂O₂

SMILES

COC(=O)C(CBr)CBr

InChI

InChI=1S/C5H8Br2O2/c1-9-5(8)4(2-6)3-7/h4H,2-3H2,1H3

InChIKey

USXVPPOARMSYGY-UHFFFAOYSA-N

Compound name

methyl 3-bromo-2-(bromomethyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 178
Patents: 257.8891 Da
Monoisotopic Mass: 1.6
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]+	258.89638	134.5
[M+Na]+	280.87832	144.8
[M-H]-	256.88182	138.6
[M+NH4]+	275.92292	154.7
[M+K]+	296.85226	130.3
[M+H-H2O]+	240.88636	142.4
[M+HCOO]-	302.88730	149.6
[M+CH3COO]-	316.90295	197.6
[M+Na-2H]-	278.86377	140.6
[M]+	257.88855	169.2
[M]-	257.88965	169.2

Literature stripe

literature stripe

Patent stripe

patents stripe