CID 95634

5468-07-5

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CC1CCOC(O1)CC2=CC=CC=C2

InChI

InChI=1S/C12H16O2/c1-10-7-8-13-12(14-10)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3

InChIKey

BKOLAFYRIGGULV-UHFFFAOYSA-N

Compound name

2-benzyl-4-methyl-1,3-dioxane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 7
Patents: 192.11504 Da
Monoisotopic Mass: 2.6
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]+	193.122316	142.2
[M+Na]+	215.104258	147.7
[M-H]-	191.107764	149.5
[M+NH4]+	210.148863	158.8
[M+K]+	231.078198	148.0
[M+H-H2O]+	175.112300	135.4
[M+HCOO]-	237.113241	161.6
[M+CH3COO]-	251.128891	182.3
[M+Na-2H]-	213.089706	149.4
[M]+	192.11449142	140.8
[M]-	192.11558858	140.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe