CID 13411843

1-bromocyclohexanecarboxylic acid

Structural Information

Molecular Formula

C₇H₁₁BrO₂

SMILES

C1CCC(CC1)(C(=O)O)Br

InChI

InChI=1S/C7H11BrO2/c8-7(6(9)10)4-2-1-3-5-7/h1-5H2,(H,9,10)

InChIKey

KHFXNUAYBKPUKC-UHFFFAOYSA-N

Compound name

1-bromocyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 106
Patents: 205.99425 Da
Monoisotopic Mass: 2.2
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	137.5
[M+Na]+	228.983468	146.3
[M-H]-	204.986974	141.9
[M+NH4]+	224.028073	160.7
[M+K]+	244.957408	136.5
[M+H-H2O]+	188.991510	139.1
[M+HCOO]-	250.992451	154.2
[M+CH3COO]-	265.008101	178.2
[M+Na-2H]-	226.968916	144.1
[M]+	205.99370142	151.3
[M]-	205.99479858	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe