CID 3821

Ketamine

Structural Information

Molecular Formula

C₁₃H₁₆ClNO

SMILES

CNC1(CCCCC1=O)C2=CC=CC=C2Cl

InChI

InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3

InChIKey

YQEZLKZALYSWHR-UHFFFAOYSA-N

Compound name

2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 21789
References: 105053
Patents: 237.09204 Da
Monoisotopic Mass: 2.2
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]+	238.09932	152.0
[M+Na]+	260.08126	159.1
[M-H]-	236.08476	158.3
[M+NH4]+	255.12586	172.2
[M+K]+	276.05520	154.2
[M+H-H2O]+	220.08930	146.3
[M+HCOO]-	282.09024	169.4
[M+CH3COO]-	296.10589	191.6
[M+Na-2H]-	258.06671	157.1
[M]+	237.09149	149.7
[M]-	237.09259	149.7

Literature stripe

literature stripe

Patent stripe

patents stripe