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]+ 330.133576 175.8
[M+Na]+ 352.115518 182.5
[M-H]- 328.119024 184.8
[M+NH4]+ 347.160123 189.4
[M+K]+ 368.089458 182.2
[M+H-H2O]+ 312.123560 168.3
[M+HCOO]- 374.124501 197.2
[M+CH3COO]- 388.140151 211.2
[M+Na-2H]- 350.100966 180.0
[M]+ 329.12575142 181.9
[M]- 329.12684858 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.