CID 16495056

1226917-12-9

Structural Information

Molecular Formula

C₁₂H₁₆ClNO

SMILES

C1COCCN1CC2=CC=C(C=C2)CCl

InChI

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

InChIKey

SALWNDMWKRWGTJ-UHFFFAOYSA-N

Compound name

4-[[4-(chloromethyl)phenyl]methyl]morpholine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 87
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	149.9
[M+Na]+	248.08126	156.0
[M-H]-	224.08476	154.6
[M+NH4]+	243.12586	165.9
[M+K]+	264.05520	152.8
[M+H-H2O]+	208.08930	142.3
[M+HCOO]-	270.09024	163.9
[M+CH3COO]-	284.10589	186.5
[M+Na-2H]-	246.06671	155.5
[M]+	225.09149	148.8
[M]-	225.09259	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe