CID 101945

Octa-1,3,7-triene

Structural Information

Molecular Formula

C₈H₁₂

SMILES

C=CCCC=CC=C

InChI

InChI=1S/C8H12/c1-3-5-7-8-6-4-2/h3-5,7H,1-2,6,8H2

InChIKey

ZTJHDEXGCKAXRZ-UHFFFAOYSA-N

Compound name

octa-1,3,7-triene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 897
Patents: 108.0939 Da
Monoisotopic Mass: 3.1
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]+	109.10118	124.9
[M+Na]+	131.08312	136.3
[M+NH4]+	126.12772	133.3
[M+K]+	147.05706	128.6
[M-H]-	107.08662	124.9
[M+Na-2H]-	129.06857	129.3
[M]+	108.09335	126.4
[M]-	108.09445	126.4

Literature stripe

literature stripe

Patent stripe

patents stripe