CID 54396285

2-bromo-2-propylpentanoic acid

Structural Information

Molecular Formula

C₈H₁₅BrO₂

SMILES

CCCC(CCC)(C(=O)O)Br

InChI

InChI=1S/C8H15BrO2/c1-3-5-8(9,6-4-2)7(10)11/h3-6H2,1-2H3,(H,10,11)

InChIKey

VKEWQHFBEKFBLA-UHFFFAOYSA-N

Compound name

2-bromo-2-propylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 222.02554 Da
Monoisotopic Mass: 2.9
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]+	223.03282	143.9
[M+Na]+	245.01476	144.0
[M+NH4]+	240.05936	147.2
[M+K]+	260.98870	145.5
[M-H]-	221.01826	140.7
[M+Na-2H]-	243.00021	143.5
[M]+	222.02499	141.6
[M]-	222.02609	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe