CID 79177

Tert-butyl bromoacetate

Structural Information

Molecular Formula

C₆H₁₁BrO₂

SMILES

CC(C)(C)OC(=O)CBr

InChI

InChI=1S/C6H11BrO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3

InChIKey

BNWCETAHAJSBFG-UHFFFAOYSA-N

Compound name

tert-butyl 2-bromoacetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 9
References: 33360
Patents: 193.99425 Da
Monoisotopic Mass: 1.9
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]+	195.00153	134.8
[M+Na]+	216.98347	146.2
[M-H]-	192.98697	138.3
[M+NH4]+	212.02807	158.1
[M+K]+	232.95741	137.1
[M+H-H2O]+	176.99151	136.2
[M+HCOO]-	238.99245	154.4
[M+CH3COO]-	253.00810	180.7
[M+Na-2H]-	214.96892	142.3
[M]+	193.99370	155.2
[M]-	193.99480	155.2

Literature stripe

literature stripe

Patent stripe

patents stripe