CID 454412

Bdbm1322

Structural Information

Molecular Formula
C16H15ClFN3O2
SMILES
CCC1=C(NC(=O)C(=C1)NCC2=NC3=C(C=CC(=C3O2)Cl)F)C
InChI
InChI=1S/C16H15ClFN3O2/c1-3-9-6-12(16(22)20-8(9)2)19-7-13-21-14-11(18)5-4-10(17)15(14)23-13/h4-6,19H,3,7H2,1-2H3,(H,20,22)
InChIKey
JIXOGQNMWSOKEX-UHFFFAOYSA-N
Compound name
3-[(7-chloro-4-fluoro-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

15
Patents

335.08368 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09096 176.3
[M+Na]+ 358.07290 189.5
[M-H]- 334.07640 180.8
[M+NH4]+ 353.11750 189.8
[M+K]+ 374.04684 182.6
[M+H-H2O]+ 318.08094 167.6
[M+HCOO]- 380.08188 192.6
[M+CH3COO]- 394.09753 188.1
[M+Na-2H]- 356.05835 179.4
[M]+ 335.08313 181.8
[M]- 335.08423 181.8
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