CID 56841677

49673-70-3

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CC(C)(C)C1CCCC2(C1)OCCO2

InChI

InChI=1S/C12H22O2/c1-11(2,3)10-5-4-6-12(9-10)13-7-8-14-12/h10H,4-9H2,1-3H3

InChIKey

NPSDJGXZMLTNLN-UHFFFAOYSA-N

Compound name

7-tert-butyl-1,4-dioxaspiro[4.5]decane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 198.16199 Da
Monoisotopic Mass: 3.1
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]+	199.16927	145.9
[M+Na]+	221.15121	150.5
[M-H]-	197.15471	151.8
[M+NH4]+	216.19581	166.6
[M+K]+	237.12515	151.6
[M+H-H2O]+	181.15925	141.6
[M+HCOO]-	243.16019	161.5
[M+CH3COO]-	257.17584	181.5
[M+Na-2H]-	219.13666	152.1
[M]+	198.16144	142.5
[M]-	198.16254	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe