CID 454822

Chembl171919

Structural Information

Molecular Formula
C16H14Cl2N2O2S
SMILES
CCC1=C(NC(=O)C(=C1)SCC2=NC3=C(C=CC(=C3O2)Cl)Cl)C
InChI
InChI=1S/C16H14Cl2N2O2S/c1-3-9-6-12(16(21)19-8(9)2)23-7-13-20-14-10(17)4-5-11(18)15(14)22-13/h4-6H,3,7H2,1-2H3,(H,19,21)
InChIKey
JOXLHLUBKIVNIJ-UHFFFAOYSA-N
Compound name
3-[(4,7-dichloro-1,3-benzoxazol-2-yl)methylsulfanyl]-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

368.0153 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.02258 180.4
[M+Na]+ 391.00452 194.8
[M-H]- 367.00802 186.0
[M+NH4]+ 386.04912 194.3
[M+K]+ 406.97846 187.4
[M+H-H2O]+ 351.01256 174.5
[M+HCOO]- 413.01350 186.9
[M+CH3COO]- 427.02915 192.1
[M+Na-2H]- 388.98997 180.3
[M]+ 368.01475 190.7
[M]- 368.01585 190.7
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