CID 7748

Ethyl bromoacetate

Structural Information

Molecular Formula

SMILES

CCOC(=O)CBr

InChI

InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3

InChIKey

PQJJJMRNHATNKG-UHFFFAOYSA-N

Compound name

ethyl 2-bromoacetate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 71
References: 53450
Patents: 165.96294 Da
Monoisotopic Mass: 1.3
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]+	166.97022	124.9
[M+Na]+	188.95216	136.5
[M-H]-	164.95566	128.4
[M+NH4]+	183.99676	149.1
[M+K]+	204.92610	127.7
[M+H-H2O]+	148.96020	126.0
[M+HCOO]-	210.96114	146.5
[M+CH3COO]-	224.97679	175.5
[M+Na-2H]-	186.93761	132.9
[M]+	165.96239	145.2
[M]-	165.96349	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe