CID 549090

Octahydropentalenol

Structural Information

Molecular Formula

C₈H₁₄O

SMILES

C1CC2CCC(C2C1)O

InChI

InChI=1S/C8H14O/c9-8-5-4-6-2-1-3-7(6)8/h6-9H,1-5H2

InChIKey

AOONMBCPMGBOBG-UHFFFAOYSA-N

Compound name

1,2,3,3a,4,5,6,6a-octahydropentalen-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 126.10446 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]+	127.111736	128.7
[M+Na]+	149.093678	135.1
[M-H]-	125.097184	131.4
[M+NH4]+	144.138283	154.7
[M+K]+	165.067618	133.3
[M+H-H2O]+	109.101720	124.6
[M+HCOO]-	171.102661	149.2
[M+CH3COO]-	185.118311	167.9
[M+Na-2H]-	147.079126	131.4
[M]+	126.10391142	124.0
[M]-	126.10500858	124.0

Literature stripe

literature stripe

Patent stripe

patents stripe