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]+ 318.089156 174.6
[M+Na]+ 340.071098 182.9
[M-H]- 316.074604 183.5
[M+NH4]+ 335.115703 189.8
[M+K]+ 356.045038 179.7
[M+H-H2O]+ 300.079140 168.2
[M+HCOO]- 362.080081 191.3
[M+CH3COO]- 376.095731 207.4
[M+Na-2H]- 338.056546 178.3
[M]+ 317.08133142 179.8
[M]- 317.08242858 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.