CID 12405610

66109-88-4

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

C1COCCC1(C=O)C2=CC=CC=C2

InChI

InChI=1S/C12H14O2/c13-10-12(6-8-14-9-7-12)11-4-2-1-3-5-11/h1-5,10H,6-9H2

InChIKey

IEIVCCVSMYLGOC-UHFFFAOYSA-N

Compound name

4-phenyloxane-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 190.09938 Da
Monoisotopic Mass: 1.5
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]+	191.106656	140.8
[M+Na]+	213.088598	146.5
[M-H]-	189.092104	147.6
[M+NH4]+	208.133203	160.4
[M+K]+	229.062538	145.6
[M+H-H2O]+	173.096640	134.3
[M+HCOO]-	235.097581	161.4
[M+CH3COO]-	249.113231	179.8
[M+Na-2H]-	211.074046	148.9
[M]+	190.09883142	138.0
[M]-	190.09992858	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe