CID 3504552

477320-40-4

Structural Information

Molecular Formula
C18H19NO3
SMILES
CCC1=CC=C(C=C1)NCCC(=O)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C18H19NO3/c1-2-13-3-6-15(7-4-13)19-10-9-16(20)14-5-8-17-18(11-14)22-12-21-17/h3-8,11,19H,2,9-10,12H2,1H3
InChIKey
BKRYADSEKODQFV-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-(4-ethylanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.1365 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.14378 170.1
[M+Na]+ 320.12572 182.7
[M+NH4]+ 315.17032 178.1
[M+K]+ 336.09966 177.7
[M-H]- 296.12922 177.1
[M+Na-2H]- 318.11117 175.7
[M]+ 297.13595 173.9
[M]- 297.13705 173.9
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.