CID 20695836

101257-25-4

Structural Information

Molecular Formula

C₆H₁₁BrO₂

SMILES

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

InChI

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

InChIKey

DLRNLDASULNNIJ-UHFFFAOYSA-N

Compound name

methyl 3-bromo-2-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 193.99425 Da
Monoisotopic Mass: 1.8
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	135.2
[M+Na]+	216.98347	145.5
[M-H]-	192.98697	138.4
[M+NH4]+	212.02807	158.1
[M+K]+	232.95741	136.9
[M+H-H2O]+	176.99151	135.9
[M+HCOO]-	238.99245	154.2
[M+CH3COO]-	253.00810	182.7
[M+Na-2H]-	214.96892	139.6
[M]+	193.99370	154.8
[M]-	193.99480	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe