CID 545738

1,7-octadien-3-ol

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

C=CCCCC(C=C)O

InChI

InChI=1S/C8H14O/c1-3-5-6-7-8(9)4-2/h3-4,8-9H,1-2,5-7H2

InChIKey

PCELKVAQHUEQKH-UHFFFAOYSA-N

Compound name

octa-1,7-dien-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 415
Patents: 126.10446 Da
Monoisotopic Mass: 2.0
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]+	127.11174	129.4
[M+Na]+	149.09368	139.4
[M+NH4]+	144.13828	137.0
[M+K]+	165.06762	133.4
[M-H]-	125.09718	128.3
[M+Na-2H]-	147.07913	132.4
[M]+	126.10391	130.2
[M]-	126.10501	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe