CID 6483779

14006-32-7

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

C1COCCC1(CN)C2=CC=CC=C2

InChI

InChI=1S/C12H17NO/c13-10-12(6-8-14-9-7-12)11-4-2-1-3-5-11/h1-5H,6-10,13H2

InChIKey

IPYDNTFWMDEOBW-UHFFFAOYSA-N

Compound name

(4-phenyloxan-4-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
Patents: 191.13101 Da
Monoisotopic Mass: 1.4
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]+	192.138286	143.4
[M+Na]+	214.120228	148.0
[M-H]-	190.123734	149.4
[M+NH4]+	209.164833	162.5
[M+K]+	230.094168	146.6
[M+H-H2O]+	174.128270	136.6
[M+HCOO]-	236.129211	163.9
[M+CH3COO]-	250.144861	182.7
[M+Na-2H]-	212.105676	150.7
[M]+	191.13046142	138.1
[M]-	191.13155858	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe