CID 552003

2-bromooctanoic acid

Structural Information

Molecular Formula

C₈H₁₅BrO₂

SMILES

CCCCCCC(C(=O)O)Br

InChI

InChI=1S/C8H15BrO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)

InChIKey

GTGTXZRPJHDASG-UHFFFAOYSA-N

Compound name

2-bromooctanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 22
References: 702
Patents: 222.02554 Da
Monoisotopic Mass: 3.5
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	143.3
[M+Na]+	245.01476	143.4
[M+NH4]+	240.05936	146.7
[M+K]+	260.98870	144.5
[M-H]-	221.01826	140.5
[M+Na-2H]-	243.00021	142.7
[M]+	222.02499	141.0
[M]-	222.02609	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe