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]+ 276.159406 164.6
[M+Na]+ 298.141348 167.3
[M-H]- 274.144854 172.0
[M+NH4]+ 293.185953 179.6
[M+K]+ 314.115288 167.0
[M+H-H2O]+ 258.149390 157.6
[M+HCOO]- 320.150331 181.0
[M+CH3COO]- 334.165981 200.4
[M+Na-2H]- 296.126796 166.9
[M]+ 275.15158142 161.4
[M]- 275.15267858 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.