CID 10399365

129482-45-7

Structural Information

Molecular Formula

C₁₃H₁₈ClNO

SMILES

C1CN(CC(OC1)CCl)CC2=CC=CC=C2

InChI

InChI=1S/C13H18ClNO/c14-9-13-11-15(7-4-8-16-13)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2

InChIKey

WMNCXGQXIYXQLC-UHFFFAOYSA-N

Compound name

4-benzyl-2-(chloromethyl)-1,4-oxazepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 239.1077 Da
Monoisotopic Mass: 2.4
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]+	240.114976	150.5
[M+Na]+	262.096918	155.3
[M-H]-	238.100424	155.9
[M+NH4]+	257.141523	165.0
[M+K]+	278.070858	156.2
[M+H-H2O]+	222.104960	142.9
[M+HCOO]-	284.105901	164.0
[M+CH3COO]-	298.121551	161.3
[M+Na-2H]-	260.082366	155.4
[M]+	239.10715142	146.6
[M]-	239.10824858	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe