CID 115013429

1895244-70-8

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

C1CC2(CCC1CC2)CC(=O)O

InChI

InChI=1S/C10H16O2/c11-9(12)7-10-4-1-8(2-5-10)3-6-10/h8H,1-7H2,(H,11,12)

InChIKey

ILSPEPAHKFZZDD-UHFFFAOYSA-N

Compound name

2-(1-bicyclo[2.2.2]octanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 168.11504 Da
Monoisotopic Mass: 2.9
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]+	169.12232	138.9
[M+Na]+	191.10426	142.3
[M-H]-	167.10776	134.1
[M+NH4]+	186.14886	164.7
[M+K]+	207.07820	140.1
[M+H-H2O]+	151.11230	134.9
[M+HCOO]-	213.11324	148.6
[M+CH3COO]-	227.12889	149.0
[M+Na-2H]-	189.08971	149.6
[M]+	168.11449	138.1
[M]-	168.11559	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe