CID 4607656

477319-03-2

Structural Information

Molecular Formula
C18H19NO5
SMILES
COC1=CC(=C(C=C1)NCCC(=O)C2=CC3=C(C=C2)OCO3)OC
InChI
InChI=1S/C18H19NO5/c1-21-13-4-5-14(17(10-13)22-2)19-8-7-15(20)12-3-6-16-18(9-12)24-11-23-16/h3-6,9-10,19H,7-8,11H2,1-2H3
InChIKey
PPYKNMKGEORHTI-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethoxyanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1263 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13358 175.8
[M+Na]+ 352.11552 182.5
[M-H]- 328.11902 184.8
[M+NH4]+ 347.16012 189.4
[M+K]+ 368.08946 182.2
[M+H-H2O]+ 312.12356 168.3
[M+HCOO]- 374.12450 197.2
[M+CH3COO]- 388.14015 211.2
[M+Na-2H]- 350.10097 180.0
[M]+ 329.12575 181.9
[M]- 329.12685 181.9
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.