CID 145722628

N-butylpentylone

Structural Information

Molecular Formula
C16H23NO3
SMILES
CCCCNC(CCC)C(=O)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C16H23NO3/c1-3-5-9-17-13(6-4-2)16(18)12-7-8-14-15(10-12)20-11-19-14/h7-8,10,13,17H,3-6,9,11H2,1-2H3
InChIKey
SEIQPCGGBMTHCB-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-(butylamino)pentan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

277.1678 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.17508 169.5
[M+Na]+ 300.15702 173.9
[M-H]- 276.16052 174.2
[M+NH4]+ 295.20162 185.2
[M+K]+ 316.13096 173.5
[M+H-H2O]+ 260.16506 162.9
[M+HCOO]- 322.16600 188.7
[M+CH3COO]- 336.18165 203.3
[M+Na-2H]- 298.14247 172.4
[M]+ 277.16725 173.1
[M]- 277.16835 173.1
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.