CID 92184

Dtxsid50949096

Structural Information

Molecular Formula

C₈H₁₅BrO₂

SMILES

CCCCCC[C@@H](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)/t7-/m0/s1

InChIKey

GTGTXZRPJHDASG-ZETCQYMHSA-N

Compound name

(2S)-2-bromooctanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 22
References: 813
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]+	223.032816	145.3
[M+Na]+	245.014758	154.5
[M-H]-	221.018264	146.6
[M+NH4]+	240.059363	166.4
[M+K]+	260.988698	144.0
[M+H-H2O]+	205.022800	145.6
[M+HCOO]-	267.023741	163.1
[M+CH3COO]-	281.039391	185.6
[M+Na-2H]-	243.000206	149.2
[M]+	222.02499142	164.4
[M]-	222.02608858	164.4

Literature stripe

literature stripe

Patent stripe

patents stripe