CID 522087

2,5-octadiene

Structural Information

Molecular Formula

C₈H₁₄

SMILES

CCC=CCC=CC

InChI

InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3,5-6,8H,4,7H2,1-2H3

InChIKey

GDDAJHJRAKOILH-UHFFFAOYSA-N

Compound name

octa-2,5-diene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2735
Patents: 110.10955 Da
Monoisotopic Mass: 3.0
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]+	111.116826	124.6
[M+Na]+	133.098768	131.8
[M-H]-	109.102274	124.8
[M+NH4]+	128.143373	147.9
[M+K]+	149.072708	130.1
[M+H-H2O]+	93.106810	120.5
[M+HCOO]-	155.107751	148.2
[M+CH3COO]-	169.123401	170.3
[M+Na-2H]-	131.084216	131.0
[M]+	110.10900142	125.2
[M]-	110.11009858	125.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe