CID 228837

Methyl 2-bromo-3-methylbutanoate

Structural Information

Molecular Formula

C₆H₁₁BrO₂

SMILES

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

InChI

InChI=1S/C6H11BrO2/c1-4(2)5(7)6(8)9-3/h4-5H,1-3H3

InChIKey

CKDTYRDFEIGXNO-UHFFFAOYSA-N

Compound name

methyl 2-bromo-3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 144
Patents: 193.99425 Da
Monoisotopic Mass: 2.3
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]+	195.001526	135.2
[M+Na]+	216.983468	145.5
[M-H]-	192.986974	138.4
[M+NH4]+	212.028073	158.1
[M+K]+	232.957408	136.9
[M+H-H2O]+	176.991510	135.9
[M+HCOO]-	238.992451	154.2
[M+CH3COO]-	253.008101	182.7
[M+Na-2H]-	214.968916	139.6
[M]+	193.99370142	154.8
[M]-	193.99479858	154.8

Literature stripe

literature stripe

Patent stripe

patents stripe