CID 587463

Cyclooctanecarboxylic acid

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

C1CCCC(CCC1)C(=O)O

InChI

InChI=1S/C9H16O2/c10-9(11)8-6-4-2-1-3-5-7-8/h8H,1-7H2,(H,10,11)

InChIKey

URAXDCBRCGSGAT-UHFFFAOYSA-N

Compound name

cyclooctanecarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2197
Patents: 156.11504 Da
Monoisotopic Mass: 3.0
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]+	157.12232	143.4
[M+Na]+	179.10426	147.1
[M-H]-	155.10776	144.4
[M+NH4]+	174.14886	152.5
[M+K]+	195.07820	147.7
[M+H-H2O]+	139.11230	140.3
[M+HCOO]-	201.11324	151.7
[M+CH3COO]-	215.12889	218.0
[M+Na-2H]-	177.08971	143.5
[M]+	156.11449	140.9
[M]-	156.11559	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe