CID 454408

139571-98-5

Structural Information

Molecular Formula
C16H16FN3O2
SMILES
CCC1=C(NC(=O)C(=C1)NCC2=NC3=C(O2)C=CC=C3F)C
InChI
InChI=1S/C16H16FN3O2/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
PQUACSLGWKJTOY-UHFFFAOYSA-N
Compound name
5-ethyl-3-[(4-fluoro-1,3-benzoxazol-2-yl)methylamino]-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

301.12265 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.12993 168.6
[M+Na]+ 324.11187 180.3
[M-H]- 300.11537 173.1
[M+NH4]+ 319.15647 182.3
[M+K]+ 340.08581 174.8
[M+H-H2O]+ 284.11991 159.3
[M+HCOO]- 346.12085 189.7
[M+CH3COO]- 360.13650 180.6
[M+Na-2H]- 322.09732 173.1
[M]+ 301.12210 171.6
[M]- 301.12320 171.6
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