CID 4608588

1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-propanone

Structural Information

Molecular Formula
C17H16ClNO3
SMILES
C1COC2=C(O1)C=CC(=C2)NCCC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H16ClNO3/c18-13-3-1-12(2-4-13)15(20)7-8-19-14-5-6-16-17(11-14)22-10-9-21-16/h1-6,11,19H,7-10H2
InChIKey
HYCXZIDMCKWICX-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.08188 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.08916 172.7
[M+Na]+ 340.07110 179.2
[M-H]- 316.07460 180.8
[M+NH4]+ 335.11570 185.6
[M+K]+ 356.04504 176.3
[M+H-H2O]+ 300.07914 165.0
[M+HCOO]- 362.08008 187.3
[M+CH3COO]- 376.09573 183.6
[M+Na-2H]- 338.05655 178.9
[M]+ 317.08133 175.4
[M]- 317.08243 175.4
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.