CID 112500536

5-methylethylone

Structural Information

Molecular Formula
C13H17NO3
SMILES
CCNC(C)C(=O)C1=CC2=C(C(=C1)C)OCO2
InChI
InChI=1S/C13H17NO3/c1-4-14-9(3)12(15)10-5-8(2)13-11(6-10)16-7-17-13/h5-6,9,14H,4,7H2,1-3H3
InChIKey
YCLKQJDSTUZDKJ-UHFFFAOYSA-N
Compound name
2-(ethylamino)-1-(7-methyl-1,3-benzodioxol-5-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.12085 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.128126 154.9
[M+Na]+ 258.110068 161.7
[M-H]- 234.113574 160.7
[M+NH4]+ 253.154673 172.8
[M+K]+ 274.084008 162.0
[M+H-H2O]+ 218.118110 149.3
[M+HCOO]- 280.119051 175.2
[M+CH3COO]- 294.134701 195.6
[M+Na-2H]- 256.095516 158.9
[M]+ 235.12030142 158.0
[M]- 235.12139858 158.0
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.