CID 156504428

Schembl23537079

Structural Information

Molecular Formula
C21H17F4N3O2
SMILES
CN(C1CCCC2=C1C3=C(C=C(C=C3)F)C(=O)N2)C(=O)NC4=CC(=C(C(=C4)F)F)F
InChI
InChI=1S/C21H17F4N3O2/c1-28(21(30)26-11-8-14(23)19(25)15(24)9-11)17-4-2-3-16-18(17)12-6-5-10(22)7-13(12)20(29)27-16/h5-9,17H,2-4H2,1H3,(H,26,30)(H,27,29)
InChIKey
MINRWLGPRMXKGG-UHFFFAOYSA-N
Compound name
1-(8-fluoro-6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl)-1-methyl-3-(3,4,5-trifluorophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

419.1257 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.13298 196.5
[M+Na]+ 442.11492 205.3
[M-H]- 418.11842 198.5
[M+NH4]+ 437.15952 206.8
[M+K]+ 458.08886 198.2
[M+H-H2O]+ 402.12296 183.1
[M+HCOO]- 464.12390 209.7
[M+CH3COO]- 478.13955 234.4
[M+Na-2H]- 440.10037 196.1
[M]+ 419.12515 190.3
[M]- 419.12625 190.3
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

No patent data available for this compound.