CID 137700399

N-ethylhexylone

Structural Information

Molecular Formula
C15H21NO3
SMILES
CCCCC(C(=O)C1=CC2=C(C=C1)OCO2)NCC
InChI
InChI=1S/C15H21NO3/c1-3-5-6-12(16-4-2)15(17)11-7-8-13-14(9-11)19-10-18-13/h7-9,12,16H,3-6,10H2,1-2H3
InChIKey
YBBDXHZYADMVNJ-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)hexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.15213 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.159406 164.7
[M+Na]+ 286.141348 169.5
[M-H]- 262.144854 169.6
[M+NH4]+ 281.185953 181.0
[M+K]+ 302.115288 169.4
[M+H-H2O]+ 246.149390 158.3
[M+HCOO]- 308.150331 184.3
[M+CH3COO]- 322.165981 200.3
[M+Na-2H]- 284.126796 168.2
[M]+ 263.15158142 167.9
[M]- 263.15267858 167.9
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.