CID 156504451

1-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-(4-fluorophenyl)-1-methyl-urea

Structural Information

Molecular Formula
C20H16F3N3O3
SMILES
CN(C1COCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)NC4=CC=C(C=C4)F
InChI
InChI=1S/C20H16F3N3O3/c1-26(20(28)24-11-4-2-10(21)3-5-11)17-9-29-8-16-18(17)12-6-14(22)15(23)7-13(12)19(27)25-16/h2-7,17H,8-9H2,1H3,(H,24,28)(H,25,27)
InChIKey
GOMOHGDDROPFOK-UHFFFAOYSA-N
Compound name
1-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-3-(4-fluorophenyl)-1-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

403.11438 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.12166 193.1
[M+Na]+ 426.10360 201.5
[M-H]- 402.10710 197.1
[M+NH4]+ 421.14820 202.6
[M+K]+ 442.07754 196.7
[M+H-H2O]+ 386.11164 180.3
[M+HCOO]- 448.11258 207.1
[M+CH3COO]- 462.12823 201.4
[M+Na-2H]- 424.08905 195.2
[M]+ 403.11383 189.4
[M]- 403.11493 189.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe