CID 24720907

663914-93-0

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

C1C=CCC(=C1)CCCC(=O)O

InChI

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

InChIKey

BOZRMZJATHZERH-UHFFFAOYSA-N

Compound name

4-cyclohexa-1,4-dien-1-ylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 166.09938 Da
Monoisotopic Mass: 1.8
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]+	167.10666	136.8
[M+Na]+	189.08860	147.9
[M+NH4]+	184.13320	144.9
[M+K]+	205.06254	141.8
[M-H]-	165.09210	138.0
[M+Na-2H]-	187.07405	142.4
[M]+	166.09883	138.5
[M]-	166.09993	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe