CID 85710944

N-isobutyl methylone (hydrochloride)

Structural Information

Molecular Formula
C14H19NO3
SMILES
CC(C)CNC(C)C(=O)C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C14H19NO3/c1-9(2)7-15-10(3)14(16)11-4-5-12-13(6-11)18-8-17-12/h4-6,9-10,15H,7-8H2,1-3H3
InChIKey
BRTCHYAPFXDRFB-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

249.13649 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.14377 160.6
[M+Na]+ 272.12571 165.6
[M-H]- 248.12921 165.8
[M+NH4]+ 267.17031 177.4
[M+K]+ 288.09965 166.2
[M+H-H2O]+ 232.13375 154.6
[M+HCOO]- 294.13469 179.5
[M+CH3COO]- 308.15034 198.3
[M+Na-2H]- 270.11116 163.4
[M]+ 249.13594 162.9
[M]- 249.13704 162.9
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.