CID 132989250

N,n-diethylpentylone

Structural Information

Molecular Formula
C16H23NO3
SMILES
CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N(CC)CC
InChI
InChI=1S/C16H23NO3/c1-4-7-13(17(5-2)6-3)16(18)12-8-9-14-15(10-12)20-11-19-14/h8-10,13H,4-7,11H2,1-3H3
InChIKey
CUPSLSIMIHCVIA-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-(diethylamino)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

277.1678 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.17508 170.0
[M+Na]+ 300.15702 174.6
[M-H]- 276.16052 176.2
[M+NH4]+ 295.20162 186.3
[M+K]+ 316.13096 175.5
[M+H-H2O]+ 260.16506 163.3
[M+HCOO]- 322.16600 189.7
[M+CH3COO]- 336.18165 206.7
[M+Na-2H]- 298.14247 172.1
[M]+ 277.16725 174.8
[M]- 277.16835 174.8
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.