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
2
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]+ 264.15941 164.7
[M+Na]+ 286.14135 169.5
[M-H]- 262.14485 169.6
[M+NH4]+ 281.18595 181.0
[M+K]+ 302.11529 169.4
[M+H-H2O]+ 246.14939 158.3
[M+HCOO]- 308.15033 184.3
[M+CH3COO]- 322.16598 200.3
[M+Na-2H]- 284.12680 168.2
[M]+ 263.15158 167.9
[M]- 263.15268 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.