CID 12962924

(octahydropentalen-3a-yl)methanol

Structural Information

Molecular Formula

C₉H₁₆O

SMILES

C1CC2CCCC2(C1)CO

InChI

InChI=1S/C9H16O/c10-7-9-5-1-3-8(9)4-2-6-9/h8,10H,1-7H2

InChIKey

WCEHOCBXUOGBHX-UHFFFAOYSA-N

Compound name

2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-ylmethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 140.12012 Da
Monoisotopic Mass: 2.3
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]+	141.127396	134.0
[M+Na]+	163.109338	140.1
[M-H]-	139.112844	136.5
[M+NH4]+	158.153943	161.1
[M+K]+	179.083278	137.9
[M+H-H2O]+	123.117380	130.0
[M+HCOO]-	185.118321	154.2
[M+CH3COO]-	199.133971	169.4
[M+Na-2H]-	161.094786	137.8
[M]+	140.11957142	129.5
[M]-	140.12066858	129.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe