CID 54149448

4-bromo-3,3-dimethylbutanoic acid

Structural Information

Molecular Formula

C₆H₁₁BrO₂

SMILES

CC(C)(CC(=O)O)CBr

InChI

InChI=1S/C6H11BrO2/c1-6(2,4-7)3-5(8)9/h3-4H2,1-2H3,(H,8,9)

InChIKey

OGSIWPPNFLFXOH-UHFFFAOYSA-N

Compound name

4-bromo-3,3-dimethylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 108
Patents: 193.99425 Da
Monoisotopic Mass: 1.7
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	135.0
[M+Na]+	216.98347	135.5
[M+NH4]+	212.02807	138.6
[M+K]+	232.95741	137.5
[M-H]-	192.98697	131.9
[M+Na-2H]-	214.96892	135.2
[M]+	193.99370	132.8
[M]-	193.99480	132.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe