CID 75481423

Methyl 2-bromo-2-methylpentanoate

Structural Information

Molecular Formula

C₇H₁₃BrO₂

SMILES

CCCC(C)(C(=O)OC)Br

InChI

InChI=1S/C7H13BrO2/c1-4-5-7(2,8)6(9)10-3/h4-5H2,1-3H3

InChIKey

PVXRNWXASGBLCN-UHFFFAOYSA-N

Compound name

methyl 2-bromo-2-methylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.00989 Da
Monoisotopic Mass: 2.4
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]+	209.01717	139.4
[M+Na]+	230.99911	150.3
[M-H]-	207.00261	142.6
[M+NH4]+	226.04371	162.1
[M+K]+	246.97305	140.9
[M+H-H2O]+	191.00715	140.5
[M+HCOO]-	253.00809	158.6
[M+CH3COO]-	267.02374	184.2
[M+Na-2H]-	228.98456	146.3
[M]+	208.00934	160.2
[M]-	208.01044	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.