CID 86591

Refchem:855426

Structural Information

Molecular Formula

C₈H₁₀O

SMILES

CC=CC=CC=CC=O

InChI

InChI=1S/C8H10O/c1-2-3-4-5-6-7-8-9/h2-8H,1H3

InChIKey

ZUZGMJKUENNLQL-UHFFFAOYSA-N

Compound name

octa-2,4,6-trienal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 234
Patents: 122.073166 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]+	123.080442	124.7
[M+Na]+	145.062384	132.6
[M-H]-	121.065890	125.0
[M+NH4]+	140.106989	147.4
[M+K]+	161.036324	130.1
[M+H-H2O]+	105.070426	120.6
[M+HCOO]-	167.071367	149.1
[M+CH3COO]-	181.087017	169.6
[M+Na-2H]-	143.047832	131.1
[M]+	122.07261742	125.3
[M]-	122.07371458	125.3

Literature stripe

literature stripe

Patent stripe

patents stripe