CID 441558

Chalcogran

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CC[C@H]1CC[C@]2(O1)CCCO2

InChI

InChI=1S/C9H16O2/c1-2-8-4-6-9(11-8)5-3-7-10-9/h8H,2-7H2,1H3/t8-,9+/m0/s1

InChIKey

DCWKALWZHORJAO-DTWKUNHWSA-N

Compound name

(2S,5R)-2-ethyl-1,6-dioxaspiro[4.4]nonane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 329
Patents: 156.11504 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]+	157.12232	133.8
[M+Na]+	179.10426	139.9
[M-H]-	155.10776	140.1
[M+NH4]+	174.14886	157.7
[M+K]+	195.07820	141.2
[M+H-H2O]+	139.11230	130.0
[M+HCOO]-	201.11324	154.0
[M+CH3COO]-	215.12889	172.9
[M+Na-2H]-	177.08971	139.1
[M]+	156.11449	132.0
[M]-	156.11559	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe