CID 454406

139548-50-8

Structural Information

Molecular Formula
C16H16ClN3O2
SMILES
CCC1=C(NC(=O)C(=C1)NCC2=NC3=C(O2)C=CC=C3Cl)C
InChI
InChI=1S/C16H16ClN3O2/c1-3-10-7-12(16(21)19-9(10)2)18-8-14-20-15-11(17)5-4-6-13(15)22-14/h4-7,18H,3,8H2,1-2H3,(H,19,21)
InChIKey
BQAXJNKYEWRJGH-UHFFFAOYSA-N
Compound name
3-[(4-chloro-1,3-benzoxazol-2-yl)methylamino]-5-ethyl-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

317.0931 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.10038 173.3
[M+Na]+ 340.08232 185.6
[M-H]- 316.08582 178.9
[M+NH4]+ 335.12692 187.3
[M+K]+ 356.05626 179.1
[M+H-H2O]+ 300.09036 165.3
[M+HCOO]- 362.09130 190.7
[M+CH3COO]- 376.10695 185.3
[M+Na-2H]- 338.06777 177.8
[M]+ 317.09255 179.4
[M]- 317.09365 179.4
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