CID 454840

Chembl176957

Structural Information

Molecular Formula
C18H18Cl2N2O2
SMILES
CCCC1=C(NC(=O)C(=C1)CCC2=NC3=C(C=CC(=C3O2)Cl)Cl)C
InChI
InChI=1S/C18H18Cl2N2O2/c1-3-4-11-9-12(18(23)21-10(11)2)5-8-15-22-16-13(19)6-7-14(20)17(16)24-15/h6-7,9H,3-5,8H2,1-2H3,(H,21,23)
InChIKey
UUNRTTUYSMGSQR-UHFFFAOYSA-N
Compound name
3-[2-(4,7-dichloro-1,3-benzoxazol-2-yl)ethyl]-6-methyl-5-propyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

364.07452 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.08180 184.4
[M+Na]+ 387.06374 197.7
[M-H]- 363.06724 189.0
[M+NH4]+ 382.10834 197.4
[M+K]+ 403.03768 190.0
[M+H-H2O]+ 347.07178 176.7
[M+HCOO]- 409.07272 194.6
[M+CH3COO]- 423.08837 195.5
[M+Na-2H]- 385.04919 185.5
[M]+ 364.07397 193.1
[M]- 364.07507 193.1
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