CID 123177

Perhydrophenalene

Structural Information

Molecular Formula

C₁₃H₂₂

SMILES

C1CC2CCCC3C2C(C1)CCC3

InChI

InChI=1S/C13H22/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h10-13H,1-9H2

InChIKey

QGUYWRASKKWRQG-UHFFFAOYSA-N

Compound name

2,3,3a,4,5,6,6a,7,8,9,9a,9b-dodecahydro-1H-phenalene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1832
Patents: 178.17215 Da
Monoisotopic Mass: 5.5
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]+	179.179426	141.4
[M+Na]+	201.161368	143.3
[M-H]-	177.164874	143.6
[M+NH4]+	196.205973	163.1
[M+K]+	217.135308	140.2
[M+H-H2O]+	161.169410	134.8
[M+HCOO]-	223.170351	154.0
[M+CH3COO]-	237.186001	151.7
[M+Na-2H]-	199.146816	146.0
[M]+	178.17160142	132.0
[M]-	178.17269858	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe