CID 71889

Cyclobutoic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CC(CC(=O)O)(C1CCCCC1)O

InChI

InChI=1S/C10H18O3/c1-10(13,7-9(11)12)8-5-3-2-4-6-8/h8,13H,2-7H2,1H3,(H,11,12)

InChIKey

MFERNRNDCJFIAS-UHFFFAOYSA-N

Compound name

3-cyclohexyl-3-hydroxybutanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 31
Patents: 186.1256 Da
Monoisotopic Mass: 1.7
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]+	187.132876	143.1
[M+Na]+	209.114818	146.5
[M-H]-	185.118324	142.9
[M+NH4]+	204.159423	161.1
[M+K]+	225.088758	145.1
[M+H-H2O]+	169.122860	138.3
[M+HCOO]-	231.123801	158.2
[M+CH3COO]-	245.139451	176.6
[M+Na-2H]-	207.100266	146.4
[M]+	186.12505142	137.9
[M]-	186.12614858	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe