CID 454805

Chembl171920

Structural Information

Molecular Formula
C17H17ClN2O2
SMILES
CCC1=C(NC(=O)C(=C1)CCC2=NC3=C(O2)C(=CC=C3)Cl)C
InChI
InChI=1S/C17H17ClN2O2/c1-3-11-9-12(17(21)19-10(11)2)7-8-15-20-14-6-4-5-13(18)16(14)22-15/h4-6,9H,3,7-8H2,1-2H3,(H,19,21)
InChIKey
UIGJYHSYHVEEOI-UHFFFAOYSA-N
Compound name
3-[2-(7-chloro-1,3-benzoxazol-2-yl)ethyl]-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.09787 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10515 173.2
[M+Na]+ 339.08709 186.0
[M-H]- 315.09059 178.6
[M+NH4]+ 334.13169 187.6
[M+K]+ 355.06103 179.4
[M+H-H2O]+ 299.09513 165.4
[M+HCOO]- 361.09607 189.2
[M+CH3COO]- 375.11172 185.4
[M+Na-2H]- 337.07254 176.6
[M]+ 316.09732 180.2
[M]- 316.09842 180.2
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

No patent data available for this compound.