CID 15554880

14441-56-6

Structural Information

Molecular Formula

C₁₃H₁₆O

SMILES

C1CCC(C(C1)C=O)C2=CC=CC=C2

InChI

InChI=1S/C13H16O/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-3,6-7,10,12-13H,4-5,8-9H2

InChIKey

XTTBGKQTEJQTBS-UHFFFAOYSA-N

Compound name

2-phenylcyclohexane-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 188.12012 Da
Monoisotopic Mass: 3.2
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]+	189.12740	141.5
[M+Na]+	211.10934	146.7
[M-H]-	187.11284	147.4
[M+NH4]+	206.15394	160.8
[M+K]+	227.08328	143.7
[M+H-H2O]+	171.11738	134.7
[M+HCOO]-	233.11832	162.4
[M+CH3COO]-	247.13397	182.4
[M+Na-2H]-	209.09479	146.5
[M]+	188.11957	137.0
[M]-	188.12067	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe