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

21900
References

154892
Patents

237.09204 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.