CID 164946391

N-cyclohexylmethylone

Structural Information

Molecular Formula
C16H21NO3
SMILES
CC(C(=O)C1=CC2=C(C=C1)OCO2)NC3CCCCC3
InChI
InChI=1S/C16H21NO3/c1-11(17-13-5-3-2-4-6-13)16(18)12-7-8-14-15(9-12)20-10-19-14/h7-9,11,13,17H,2-6,10H2,1H3
InChIKey
WZDQUORQDHVTKD-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

275.15213 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.15941 164.6
[M+Na]+ 298.14135 167.3
[M-H]- 274.14485 172.0
[M+NH4]+ 293.18595 179.6
[M+K]+ 314.11529 167.0
[M+H-H2O]+ 258.14939 157.6
[M+HCOO]- 320.15033 181.0
[M+CH3COO]- 334.16598 200.4
[M+Na-2H]- 296.12680 166.9
[M]+ 275.15158 161.4
[M]- 275.15268 161.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.