CID 24273961

1017450-92-8

Structural Information

Molecular Formula

C₁₂H₁₆ClNO

SMILES

C1COCCC1(CN)C2=CC(=CC=C2)Cl

InChI

InChI=1S/C12H16ClNO/c13-11-3-1-2-10(8-11)12(9-14)4-6-15-7-5-12/h1-3,8H,4-7,9,14H2

InChIKey

MCNMFDXKDMPQQI-UHFFFAOYSA-N

Compound name

[4-(3-chlorophenyl)oxan-4-yl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 225.09204 Da
Monoisotopic Mass: 2.0
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]+	226.09932	150.2
[M+Na]+	248.08126	156.6
[M-H]-	224.08476	156.4
[M+NH4]+	243.12586	169.1
[M+K]+	264.05520	153.2
[M+H-H2O]+	208.08930	144.3
[M+HCOO]-	270.09024	166.1
[M+CH3COO]-	284.10589	187.6
[M+Na-2H]-	246.06671	156.3
[M]+	225.09149	147.4
[M]-	225.09259	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe