CID 226392

(+-)-pinolic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CC(C1CC(C1(C)C)CC(=O)O)O

InChI

InChI=1S/C10H18O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h6-8,11H,4-5H2,1-3H3,(H,12,13)

InChIKey

JYNRDUMRXYBIKG-UHFFFAOYSA-N

Compound name

2-[3-(1-hydroxyethyl)-2,2-dimethylcyclobutyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 186.1256 Da
Monoisotopic Mass: 1.3
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	145.5
[M+Na]+	209.114818	150.6
[M-H]-	185.118324	146.6
[M+NH4]+	204.159423	159.6
[M+K]+	225.088758	152.5
[M+H-H2O]+	169.122860	137.1
[M+HCOO]-	231.123801	161.9
[M+CH3COO]-	245.139451	184.1
[M+Na-2H]-	207.100266	146.2
[M]+	186.12505142	153.5
[M]-	186.12614858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe