CID 18185

7112-20-1

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

C1CCC2(CCCCC2C1)C(=O)O

InChI

InChI=1S/C11H18O2/c12-10(13)11-7-3-1-5-9(11)6-2-4-8-11/h9H,1-8H2,(H,12,13)

InChIKey

VAMBVWHKUJPMEB-UHFFFAOYSA-N

Compound name

2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 182.13068 Da
Monoisotopic Mass: 3.3
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]+	183.137956	142.6
[M+Na]+	205.119898	145.8
[M-H]-	181.123404	144.1
[M+NH4]+	200.164503	164.1
[M+K]+	221.093838	143.8
[M+H-H2O]+	165.127940	137.3
[M+HCOO]-	227.128881	157.1
[M+CH3COO]-	241.144531	177.6
[M+Na-2H]-	203.105346	147.1
[M]+	182.13013142	134.6
[M]-	182.13122858	134.6

Literature stripe

literature stripe

Patent stripe

patents stripe