CID 454821

Chembl176631

Structural Information

Molecular Formula
C16H14Cl2N2O3
SMILES
CCC1=C(NC(=O)C(=C1)OCC2=NC3=C(C=CC(=C3O2)Cl)Cl)C
InChI
InChI=1S/C16H14Cl2N2O3/c1-3-9-6-12(16(21)19-8(9)2)22-7-13-20-14-10(17)4-5-11(18)15(14)23-13/h4-6H,3,7H2,1-2H3,(H,19,21)
InChIKey
JHNQBENUDYQIPG-UHFFFAOYSA-N
Compound name
3-[(4,7-dichloro-1,3-benzoxazol-2-yl)methoxy]-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

352.03815 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.04543 177.4
[M+Na]+ 375.02737 191.4
[M-H]- 351.03087 182.5
[M+NH4]+ 370.07197 190.9
[M+K]+ 391.00131 184.8
[M+H-H2O]+ 335.03541 170.1
[M+HCOO]- 397.03635 188.6
[M+CH3COO]- 411.05200 189.3
[M+Na-2H]- 373.01282 179.8
[M]+ 352.03760 186.9
[M]- 352.03870 186.9
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