CID 54593643

1197006-60-2

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

C1COCCC1C(C2=CC=CC=C2)N

InChI

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

InChIKey

NZONHTNKOWGTPR-UHFFFAOYSA-N

Compound name

oxan-4-yl(phenyl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
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]+	192.13829	143.7
[M+Na]+	214.12023	147.0
[M-H]-	190.12373	149.4
[M+NH4]+	209.16483	160.6
[M+K]+	230.09417	145.7
[M+H-H2O]+	174.12827	136.4
[M+HCOO]-	236.12921	163.1
[M+CH3COO]-	250.14486	184.1
[M+Na-2H]-	212.10568	148.7
[M]+	191.13046	137.4
[M]-	191.13156	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe