CID 454413

Bdbm1323

Structural Information

Molecular Formula
C16H15F2N3O2
SMILES
CCC1=C(NC(=O)C(=C1)NCC2=NC3=C(C=CC(=C3O2)F)F)C
InChI
InChI=1S/C16H15F2N3O2/c1-3-9-6-12(16(22)20-8(9)2)19-7-13-21-14-10(17)4-5-11(18)15(14)23-13/h4-6,19H,3,7H2,1-2H3,(H,20,22)
InChIKey
IZCCLPQZOODGAE-UHFFFAOYSA-N
Compound name
3-[(4,7-difluoro-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

1
Patents

319.11322 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.12050 172.1
[M+Na]+ 342.10244 184.8
[M-H]- 318.10594 175.6
[M+NH4]+ 337.14704 185.3
[M+K]+ 358.07638 178.8
[M+H-H2O]+ 302.11048 162.1
[M+HCOO]- 364.11142 192.0
[M+CH3COO]- 378.12707 183.8
[M+Na-2H]- 340.08789 175.2
[M]+ 319.11267 174.5
[M]- 319.11377 174.5
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