CID 14104192

Methyl 4-bromo-3-methylbutanoate

Structural Information

Molecular Formula

C₆H₁₁BrO₂

SMILES

CC(CC(=O)OC)CBr

InChI

InChI=1S/C6H11BrO2/c1-5(4-7)3-6(8)9-2/h5H,3-4H2,1-2H3

InChIKey

GQZJJQSGDFIXQM-UHFFFAOYSA-N

Compound name

methyl 4-bromo-3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 193.99425 Da
Monoisotopic Mass: 2.0
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	134.9
[M+Na]+	216.983468	145.4
[M-H]-	192.986974	138.0
[M+NH4]+	212.028073	157.9
[M+K]+	232.957408	136.5
[M+H-H2O]+	176.991510	135.6
[M+HCOO]-	238.992451	154.9
[M+CH3COO]-	253.008101	181.9
[M+Na-2H]-	214.968916	140.6
[M]+	193.99370142	155.2
[M]-	193.99479858	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe