CID 532054

3-chloro-1-(morpholin-4-yl)propan-1-one

Structural Information

Molecular Formula

C₇H₁₂ClNO₂

SMILES

C1COCCN1C(=O)CCCl

InChI

InChI=1S/C7H12ClNO2/c8-2-1-7(10)9-3-5-11-6-4-9/h1-6H2

InChIKey

RHPBOUGBOGWTDW-UHFFFAOYSA-N

Compound name

3-chloro-1-morpholin-4-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 177.05565 Da
Monoisotopic Mass: -0.1
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]+	178.062926	136.2
[M+Na]+	200.044868	142.1
[M-H]-	176.048374	138.0
[M+NH4]+	195.089473	154.1
[M+K]+	216.018808	141.2
[M+H-H2O]+	160.052910	130.4
[M+HCOO]-	222.053851	149.8
[M+CH3COO]-	236.069501	176.2
[M+Na-2H]-	198.030316	141.6
[M]+	177.05510142	135.4
[M]-	177.05619858	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe