CID 4464529

1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)-1-propanone

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 174.6
[M+Na]+ 340.07110 182.9
[M-H]- 316.07460 183.5
[M+NH4]+ 335.11570 189.8
[M+K]+ 356.04504 179.7
[M+H-H2O]+ 300.07914 168.2
[M+HCOO]- 362.08008 191.3
[M+CH3COO]- 376.09573 207.4
[M+Na-2H]- 338.05655 178.3
[M]+ 317.08133 179.8
[M]- 317.08243 179.8
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.