CID 4464529

477334-02-4

Structural Information

Molecular Formula
C17H16ClNO3
SMILES
CC1=C(C=C(C=C1)NCCC(=O)C2=CC3=C(C=C2)OCO3)Cl
InChI
InChI=1S/C17H16ClNO3/c1-11-2-4-13(9-14(11)18)19-7-6-15(20)12-3-5-16-17(8-12)22-10-21-16/h2-5,8-9,19H,6-7,10H2,1H3
InChIKey
JGNJFWFLZCDBDL-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.08188 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.08916 171.9
[M+Na]+ 340.07110 186.0
[M+NH4]+ 335.11570 180.4
[M+K]+ 356.04504 180.4
[M-H]- 316.07460 179.1
[M+Na-2H]- 338.05655 177.6
[M]+ 317.08133 176.3
[M]- 317.08243 176.3
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.