CID 11971246

2-benzyldimethyl-1,3,6-trioxocane

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

CC1COCCOC(O1)(C)CC2=CC=CC=C2

InChI

InChI=1S/C14H20O3/c1-12-11-15-8-9-16-14(2,17-12)10-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3

InChIKey

ACVDLWXRXPUURG-UHFFFAOYSA-N

Compound name

2-benzyl-2,4-dimethyl-1,3,6-trioxocane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 236.14125 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]+	237.148526	157.4
[M+Na]+	259.130468	161.6
[M-H]-	235.133974	161.2
[M+NH4]+	254.175073	164.4
[M+K]+	275.104408	163.3
[M+H-H2O]+	219.138510	153.5
[M+HCOO]-	281.139451	165.2
[M+CH3COO]-	295.155101	162.2
[M+Na-2H]-	257.115916	158.7
[M]+	236.14070142	157.4
[M]-	236.14179858	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.