CID 85710946

N-tert-butyl-methylone

Structural Information

Molecular Formula
C14H19NO3
SMILES
CC(C(=O)C1=CC2=C(C=C1)OCO2)NC(C)(C)C
InChI
InChI=1S/C14H19NO3/c1-9(15-14(2,3)4)13(16)10-5-6-11-12(7-10)18-8-17-11/h5-7,9,15H,8H2,1-4H3
InChIKey
BFOZYEAQPUMNIY-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

249.13649 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.14377 158.8
[M+Na]+ 272.12571 164.7
[M-H]- 248.12921 164.4
[M+NH4]+ 267.17031 176.0
[M+K]+ 288.09965 165.4
[M+H-H2O]+ 232.13375 153.6
[M+HCOO]- 294.13469 177.3
[M+CH3COO]- 308.15034 197.1
[M+Na-2H]- 270.11116 164.0
[M]+ 249.13594 161.3
[M]- 249.13704 161.3
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.