CID 3024003

Tetrahydro-4-methyl-2-phenyl-2h-pyran

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

CC1CCOC(C1)C2=CC=CC=C2

InChI

InChI=1S/C12H16O/c1-10-7-8-13-12(9-10)11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3

InChIKey

GDAVABNCFOTAOD-UHFFFAOYSA-N

Compound name

4-methyl-2-phenyloxane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 431
Patents: 176.12012 Da
Monoisotopic Mass: 2.9
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]+	177.127396	138.1
[M+Na]+	199.109338	143.6
[M-H]-	175.112844	144.8
[M+NH4]+	194.153943	156.7
[M+K]+	215.083278	142.4
[M+H-H2O]+	159.117380	131.5
[M+HCOO]-	221.118321	158.2
[M+CH3COO]-	235.133971	180.1
[M+Na-2H]-	197.094786	144.5
[M]+	176.11957142	134.6
[M]-	176.12066858	134.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe