CID 3062198

80364-90-5

Structural Information

Molecular Formula

C₁₁H₁₄ClNO

SMILES

CC(C1=CC=CC=C1)NC(=O)CCCl

InChI

InChI=1S/C11H14ClNO/c1-9(13-11(14)7-8-12)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)

InChIKey

XMIFWHHFOCEJRN-UHFFFAOYSA-N

Compound name

3-chloro-N-(1-phenylethyl)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 211.07639 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]+	212.083666	146.6
[M+Na]+	234.065608	153.0
[M-H]-	210.069114	149.8
[M+NH4]+	229.110213	165.8
[M+K]+	250.039548	149.2
[M+H-H2O]+	194.073650	141.2
[M+HCOO]-	256.074591	165.5
[M+CH3COO]-	270.090241	188.2
[M+Na-2H]-	232.051056	151.0
[M]+	211.07584142	148.0
[M]-	211.07693858	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe