CID 19826550

89892-96-6

Structural Information

Molecular Formula

C₇H₁₁BrO₂

SMILES

C1CC(CCC1C(=O)O)Br

InChI

InChI=1S/C7H11BrO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4H2,(H,9,10)

InChIKey

MLEASHATKJSLCC-UHFFFAOYSA-N

Compound name

4-bromocyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 205.99425 Da
Monoisotopic Mass: 1.8
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]+	207.001526	138.1
[M+Na]+	228.983468	147.0
[M-H]-	204.986974	142.5
[M+NH4]+	224.028073	159.7
[M+K]+	244.957408	136.9
[M+H-H2O]+	188.991510	138.9
[M+HCOO]-	250.992451	154.8
[M+CH3COO]-	265.008101	179.7
[M+Na-2H]-	226.968916	142.9
[M]+	205.99370142	151.8
[M]-	205.99479858	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe