CID 9882910

223251-25-0

Structural Information

Molecular Formula

C₁₅H₂₂ClNO

SMILES

C1CCCN(CC1)CCOC2=CC=C(C=C2)CCl

InChI

InChI=1S/C15H22ClNO/c16-13-14-5-7-15(8-6-14)18-12-11-17-9-3-1-2-4-10-17/h5-8H,1-4,9-13H2

InChIKey

FGCIQSBZGOVNLI-UHFFFAOYSA-N

Compound name

1-[2-[4-(chloromethyl)phenoxy]ethyl]azepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 267.13898 Da
Monoisotopic Mass: 3.5
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]+	268.14626	159.2
[M+Na]+	290.12820	163.1
[M-H]-	266.13170	163.7
[M+NH4]+	285.17280	173.8
[M+K]+	306.10214	162.8
[M+H-H2O]+	250.13624	151.3
[M+HCOO]-	312.13718	173.0
[M+CH3COO]-	326.15283	196.5
[M+Na-2H]-	288.11365	162.3
[M]+	267.13843	155.5
[M]-	267.13953	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe