CID 163546

2'-methylspiro[bicyclo[2.2.1]heptane-2,5'-[1,3]dioxane]

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

CC1OCC2(CC3CCC2C3)CO1

InChI

InChI=1S/C11H18O2/c1-8-12-6-11(7-13-8)5-9-2-3-10(11)4-9/h8-10H,2-7H2,1H3

InChIKey

HSNHBDAGWWAPOE-UHFFFAOYSA-N

Compound name

2-methylspiro[1,3-dioxane-5,2'-bicyclo[2.2.1]heptane]

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 20
Patents: 182.13068 Da
Monoisotopic Mass: 2.4
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]+	183.137956	140.0
[M+Na]+	205.119898	146.2
[M-H]-	181.123404	145.6
[M+NH4]+	200.164503	164.6
[M+K]+	221.093838	146.1
[M+H-H2O]+	165.127940	136.4
[M+HCOO]-	227.128881	156.3
[M+CH3COO]-	241.144531	153.1
[M+Na-2H]-	203.105346	144.9
[M]+	182.13013142	137.1
[M]-	182.13122858	137.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe