CID 20319820

1539768-12-1

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

C1CC2CCC1CC2CC(=O)O

InChI

InChI=1S/C10H16O2/c11-10(12)6-9-5-7-1-3-8(9)4-2-7/h7-9H,1-6H2,(H,11,12)

InChIKey

PVGAPNFZAWNHIE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 168.11504 Da
Monoisotopic Mass: 2.8
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]+	169.122316	136.9
[M+Na]+	191.104258	140.1
[M-H]-	167.107764	132.1
[M+NH4]+	186.148863	161.0
[M+K]+	207.078198	138.0
[M+H-H2O]+	151.112300	133.2
[M+HCOO]-	213.113241	146.7
[M+CH3COO]-	227.128891	147.0
[M+Na-2H]-	189.089706	146.2
[M]+	168.11449142	136.1
[M]-	168.11558858	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe