CID 31004

4-chloroethcathinone

Structural Information

Molecular Formula

C₁₁H₁₄ClNO

SMILES

CCNC(C)C(=O)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C11H14ClNO/c1-3-13-8(2)11(14)9-4-6-10(12)7-5-9/h4-8,13H,3H2,1-2H3

InChIKey

RNBCGEIZCHBTGL-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-2-(ethylamino)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 211.07639 Da
Monoisotopic Mass: 2.6
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]+	212.08367	145.8
[M+Na]+	234.06561	153.0
[M-H]-	210.06911	149.3
[M+NH4]+	229.11021	165.2
[M+K]+	250.03955	149.4
[M+H-H2O]+	194.07365	140.7
[M+HCOO]-	256.07459	164.7
[M+CH3COO]-	270.09024	190.0
[M+Na-2H]-	232.05106	149.6
[M]+	211.07584	147.6
[M]-	211.07694	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe