CID 79068

Ethyl 2-bromoisovalerate

Structural Information

Molecular Formula

C₇H₁₃BrO₂

SMILES

CCOC(=O)C(C(C)C)Br

InChI

InChI=1S/C7H13BrO2/c1-4-10-7(9)6(8)5(2)3/h5-6H,4H2,1-3H3

InChIKey

WNFUWONOILPKNX-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1106
Patents: 208.00989 Da
Monoisotopic Mass: 2.6
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	136.4
[M+Na]+	230.99911	136.9
[M+NH4]+	226.04371	140.3
[M+K]+	246.97305	139.0
[M-H]-	207.00261	134.0
[M+Na-2H]-	228.98456	136.6
[M]+	208.00934	134.4
[M]-	208.01044	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe