CID 222960

4-phenyltetrahydro-2h-pyran-4-carbonitrile

Structural Information

Molecular Formula

C₁₂H₁₃NO

SMILES

C1COCCC1(C#N)C2=CC=CC=C2

InChI

InChI=1S/C12H13NO/c13-10-12(6-8-14-9-7-12)11-4-2-1-3-5-11/h1-5H,6-9H2

InChIKey

JQZWMLYXWOBPCV-UHFFFAOYSA-N

Compound name

4-phenyloxane-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 41
Patents: 187.09972 Da
Monoisotopic Mass: 1.8
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]+	188.106996	141.3
[M+Na]+	210.088938	150.1
[M-H]-	186.092444	147.0
[M+NH4]+	205.133543	159.2
[M+K]+	226.062878	145.9
[M+H-H2O]+	170.096980	128.5
[M+HCOO]-	232.097921	158.3
[M+CH3COO]-	246.113571	152.8
[M+Na-2H]-	208.074386	148.8
[M]+	187.09917142	133.1
[M]-	187.10026858	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe