CID 156504349

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

Structural Information

Molecular Formula
C20H17F2N3O3
SMILES
CN(C1COCC2=C1C3=CC(=C(C=C3C(=O)N2)F)F)C(=O)NC4=CC=CC=C4
InChI
InChI=1S/C20H17F2N3O3/c1-25(20(27)23-11-5-3-2-4-6-11)17-10-28-9-16-18(17)12-7-14(21)15(22)8-13(12)19(26)24-16/h2-8,17H,9-10H2,1H3,(H,23,27)(H,24,26)
InChIKey
WQHWZGCCSRADAC-UHFFFAOYSA-N
Compound name
1-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-1-methyl-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

385.1238 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.13108 188.5
[M+Na]+ 408.11302 195.9
[M-H]- 384.11652 193.5
[M+NH4]+ 403.15762 198.5
[M+K]+ 424.08696 191.5
[M+H-H2O]+ 368.12106 176.6
[M+HCOO]- 430.12200 203.6
[M+CH3COO]- 444.13765 197.2
[M+Na-2H]- 406.09847 192.1
[M]+ 385.12325 185.4
[M]- 385.12435 185.4
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