CID 66829720

Leo-29102

Structural Information

Molecular Formula
C20H22Cl2N2O5
SMILES
CCCNC(=O)COC1=C(C=CC(=C1OC)OC)C(=O)CC2=C(C=NC=C2Cl)Cl
InChI
InChI=1S/C20H22Cl2N2O5/c1-4-7-24-18(26)11-29-19-12(5-6-17(27-2)20(19)28-3)16(25)8-13-14(21)9-23-10-15(13)22/h5-6,9-10H,4,7-8,11H2,1-3H3,(H,24,26)
InChIKey
HOKIHKLKOZWCRY-UHFFFAOYSA-N
Compound name
2-[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]-N-propylacetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

90
Patents

440.09058 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.097856 197.2
[M+Na]+ 463.079798 205.4
[M-H]- 439.083304 202.3
[M+NH4]+ 458.124403 206.8
[M+K]+ 479.053738 200.5
[M+H-H2O]+ 423.087840 189.3
[M+HCOO]- 485.088781 209.2
[M+CH3COO]- 499.104431 230.7
[M+Na-2H]- 461.065246 196.2
[M]+ 440.09003142 208.2
[M]- 440.09112858 208.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe