CID 12284886

Benzyl tetrahydropyran

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

C1CC(COC1)CC2=CC=CC=C2

InChI

InChI=1S/C12H16O/c1-2-5-11(6-3-1)9-12-7-4-8-13-10-12/h1-3,5-6,12H,4,7-10H2

InChIKey

RLYSPFPWKAALMR-UHFFFAOYSA-N

Compound name

3-benzyloxane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 39
Patents: 176.12012 Da
Monoisotopic Mass: 2.8
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]+	177.12740	138.3
[M+Na]+	199.10934	142.8
[M-H]-	175.11284	144.6
[M+NH4]+	194.15394	156.6
[M+K]+	215.08328	141.6
[M+H-H2O]+	159.11738	131.5
[M+HCOO]-	221.11832	158.5
[M+CH3COO]-	235.13397	179.1
[M+Na-2H]-	197.09479	145.4
[M]+	176.11957	134.4
[M]-	176.12067	134.4

Literature stripe

literature stripe

Patent stripe

patents stripe