CID 102690

Dtxsid80939263

Structural Information

Molecular Formula

C₁₉H₂₂ClNO₂

SMILES

C1CN(COC1)CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H22ClNO2/c20-18-9-7-17(8-10-18)19(16-5-2-1-3-6-16)23-14-12-21-11-4-13-22-15-21/h1-3,5-10,19H,4,11-15H2

InChIKey

BXQFWCBDMKMQBG-UHFFFAOYSA-N

Compound name

3-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,3-oxazinane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 331.1339 Da
Monoisotopic Mass: 4.0
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]+	332.141176	178.5
[M+Na]+	354.123118	182.4
[M-H]-	330.126624	185.5
[M+NH4]+	349.167723	189.3
[M+K]+	370.097058	178.1
[M+H-H2O]+	314.131160	168.4
[M+HCOO]-	376.132101	190.6
[M+CH3COO]-	390.147751	187.5
[M+Na-2H]-	352.108566	181.4
[M]+	331.13335142	178.1
[M]-	331.13444858	178.1

Literature stripe

literature stripe

Patent stripe

patents stripe