CID 3810475

66549-12-0

Structural Information

Molecular Formula

C₁₂H₁₃ClN₂O

SMILES

C1COCCN1C(C#N)C2=CC=CC=C2Cl

InChI

InChI=1S/C12H13ClN2O/c13-11-4-2-1-3-10(11)12(9-14)15-5-7-16-8-6-15/h1-4,12H,5-8H2

InChIKey

WCGTVEDYSDLRPA-UHFFFAOYSA-N

Compound name

2-(2-chlorophenyl)-2-morpholin-4-ylacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 236.07164 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]+	237.07892	149.7
[M+Na]+	259.06086	158.2
[M-H]-	235.06436	153.3
[M+NH4]+	254.10546	163.4
[M+K]+	275.03480	153.3
[M+H-H2O]+	219.06890	135.7
[M+HCOO]-	281.06984	160.1
[M+CH3COO]-	295.08549	159.7
[M+Na-2H]-	257.04631	154.0
[M]+	236.07109	143.1
[M]-	236.07219	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe