CID 66916420

4h-1,3-benzodioxin, hexahydro-4-methyl-2-(phenylmethyl)-

Structural Information

Molecular Formula

C₁₆H₂₂O₂

SMILES

CC1C2CCCCC2OC(O1)CC3=CC=CC=C3

InChI

InChI=1S/C16H22O2/c1-12-14-9-5-6-10-15(14)18-16(17-12)11-13-7-3-2-4-8-13/h2-4,7-8,12,14-16H,5-6,9-11H2,1H3

InChIKey

MNBLGXDUGKWAQZ-UHFFFAOYSA-N

Compound name

2-benzyl-4-methyl-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 12
Patents: 246.16199 Da
Monoisotopic Mass: 4.0
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]+	247.169266	157.4
[M+Na]+	269.151208	161.5
[M-H]-	245.154714	164.8
[M+NH4]+	264.195813	172.7
[M+K]+	285.125148	160.5
[M+H-H2O]+	229.159250	149.7
[M+HCOO]-	291.160191	172.3
[M+CH3COO]-	305.175841	168.4
[M+Na-2H]-	267.136656	162.5
[M]+	246.16144142	153.5
[M]-	246.16253858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe