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]+ 318.089156 172.7
[M+Na]+ 340.071098 179.2
[M-H]- 316.074604 180.8
[M+NH4]+ 335.115703 185.6
[M+K]+ 356.045038 176.3
[M+H-H2O]+ 300.079140 165.0
[M+HCOO]- 362.080081 187.3
[M+CH3COO]- 376.095731 183.6
[M+Na-2H]- 338.056546 178.9
[M]+ 317.08133142 175.4
[M]- 317.08242858 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.