CID 543636

Octa-3,5-dien-2-ol

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

CCC=CC=CC(C)O

InChI

InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h4-9H,3H2,1-2H3

InChIKey

RQQKJGCMOJSSOV-UHFFFAOYSA-N

Compound name

octa-3,5-dien-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 126.10446 Da
Monoisotopic Mass: 1.9
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]+	127.111736	129.4
[M+Na]+	149.093678	136.0
[M-H]-	125.097184	128.2
[M+NH4]+	144.138283	151.2
[M+K]+	165.067618	134.1
[M+H-H2O]+	109.101720	125.3
[M+HCOO]-	171.102661	150.8
[M+CH3COO]-	185.118311	170.2
[M+Na-2H]-	147.079126	133.8
[M]+	126.10391142	128.8
[M]-	126.10500858	128.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe