CID 216603

5-(2-dimethylaminoethoxy)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin hydrochloride

Structural Information

Molecular Formula

C₁₄H₂₀ClNO₂

SMILES

CN(C)CCOC1CCCOC2=C1C=CC(=C2)Cl

InChI

InChI=1S/C14H20ClNO2/c1-16(2)7-9-18-13-4-3-8-17-14-10-11(15)5-6-12(13)14/h5-6,10,13H,3-4,7-9H2,1-2H3

InChIKey

GETIBBOHOQLYNQ-UHFFFAOYSA-N

Compound name

2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]-N,N-dimethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 269.11826 Da
Monoisotopic Mass: 2.7
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]+	270.125536	157.3
[M+Na]+	292.107478	163.1
[M-H]-	268.110984	164.0
[M+NH4]+	287.152083	174.0
[M+K]+	308.081418	165.7
[M+H-H2O]+	252.115520	151.8
[M+HCOO]-	314.116461	173.5
[M+CH3COO]-	328.132111	203.3
[M+Na-2H]-	290.092926	162.5
[M]+	269.11771142	158.5
[M]-	269.11880858	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.