CID 5494425

Pyridone 6

Structural Information

Molecular Formula
C18H16FN3O
SMILES
CC(C)(C)C1=NC2=C(N1)C3=C(C=C(C=C3)F)C4=C2C=CNC4=O
InChI
InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
InChIKey
VNDWQCSOSCCWIP-UHFFFAOYSA-N
Compound name
4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

62
References

2658
Patents

309.12775 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.13503 175.6
[M+Na]+ 332.11697 189.4
[M-H]- 308.12047 176.1
[M+NH4]+ 327.16157 190.9
[M+K]+ 348.09091 180.7
[M+H-H2O]+ 292.12501 167.1
[M+HCOO]- 354.12595 190.5
[M+CH3COO]- 368.14160 186.5
[M+Na-2H]- 330.10242 182.4
[M]+ 309.12720 177.5
[M]- 309.12830 177.5
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