CID 54042244

8-hydroxy-5,6-octadienoic acid

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

C(CC=C=CCO)CC(=O)O

InChI

InChI=1S/C8H12O3/c9-7-5-3-1-2-4-6-8(10)11/h1,5,9H,2,4,6-7H2,(H,10,11)

InChIKey

LNDWPMYWLUFZEI-UHFFFAOYSA-N

Compound name

8-hydroxyocta-5,6-dienoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 156.07864 Da
Monoisotopic Mass: -0.2
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]+	157.085916	134.7
[M+Na]+	179.067858	141.0
[M-H]-	155.071364	132.0
[M+NH4]+	174.112463	154.3
[M+K]+	195.041798	138.5
[M+H-H2O]+	139.075900	130.3
[M+HCOO]-	201.076841	155.2
[M+CH3COO]-	215.092491	170.6
[M+Na-2H]-	177.053306	138.4
[M]+	156.07809142	134.3
[M]-	156.07918858	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe