CID 98310

2-bromodecanoic acid

Structural Information

Molecular Formula

C₁₀H₁₉BrO₂

SMILES

CCCCCCCCC(C(=O)O)Br

InChI

InChI=1S/C10H19BrO2/c1-2-3-4-5-6-7-8-9(11)10(12)13/h9H,2-8H2,1H3,(H,12,13)

InChIKey

KNLOTZNPRIFUAR-UHFFFAOYSA-N

Compound name

2-bromodecanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 325
Patents: 250.05684 Da
Monoisotopic Mass: 4.6
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]+	251.064116	154.5
[M+Na]+	273.046058	162.9
[M-H]-	249.049564	155.5
[M+NH4]+	268.090663	174.6
[M+K]+	289.019998	151.9
[M+H-H2O]+	233.054100	154.4
[M+HCOO]-	295.055041	171.7
[M+CH3COO]-	309.070691	191.2
[M+Na-2H]-	271.031506	157.4
[M]+	250.05629142	174.4
[M]-	250.05738858	174.4

Literature stripe

literature stripe

Patent stripe

patents stripe