CID 12013

2-bromohexanoic acid

Structural Information

Molecular Formula

C₆H₁₁BrO₂

SMILES

CCCCC(C(=O)O)Br

InChI

InChI=1S/C6H11BrO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)

InChIKey

HZTPKMIMXLTOSK-UHFFFAOYSA-N

Compound name

2-bromohexanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 1834
Patents: 193.99425 Da
Monoisotopic Mass: 2.4
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]+	195.001526	136.0
[M+Na]+	216.983468	146.0
[M-H]-	192.986974	137.7
[M+NH4]+	212.028073	158.1
[M+K]+	232.957408	136.0
[M+H-H2O]+	176.991510	136.7
[M+HCOO]-	238.992451	154.5
[M+CH3COO]-	253.008101	180.0
[M+Na-2H]-	214.968916	141.0
[M]+	193.99370142	154.4
[M]-	193.99479858	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe