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]+ 298.143776 170.3
[M+Na]+ 320.125718 176.5
[M-H]- 296.129224 178.8
[M+NH4]+ 315.170323 185.1
[M+K]+ 336.099658 174.7
[M+H-H2O]+ 280.133760 162.9
[M+HCOO]- 342.134701 191.4
[M+CH3COO]- 356.150351 205.5
[M+Na-2H]- 318.111166 174.9
[M]+ 297.13595142 173.1
[M]- 297.13704858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.