CID 361989

Bicyclo[3.3.1]non-6-ene-3-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

C1C=CC2CC1CC(C2)C(=O)O

InChI

InChI=1S/C10H14O2/c11-10(12)9-5-7-2-1-3-8(4-7)6-9/h1-2,7-9H,3-6H2,(H,11,12)

InChIKey

FFRDKUOKEIXXRA-UHFFFAOYSA-N

Compound name

bicyclo[3.3.1]non-6-ene-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 166.09938 Da
Monoisotopic Mass: 2.0
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]+	167.10666	134.5
[M+Na]+	189.08860	139.5
[M-H]-	165.09210	135.3
[M+NH4]+	184.13320	155.8
[M+K]+	205.06254	137.4
[M+H-H2O]+	149.09664	129.6
[M+HCOO]-	211.09758	150.7
[M+CH3COO]-	225.11323	177.0
[M+Na-2H]-	187.07405	140.1
[M]+	166.09883	129.8
[M]-	166.09993	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe