CID 156504677

3-(3,4-difluorophenyl)-1-ethyl-1-(6-oxo-2,3,4,5,7,8,9,10-octahydro-1h-phenanthridin-1-yl)urea

Structural Information

Molecular Formula
C22H25F2N3O2
SMILES
CCN(C1CCCC2=C1C3=C(CCCC3)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)F
InChI
InChI=1S/C22H25F2N3O2/c1-2-27(22(29)25-13-10-11-16(23)17(24)12-13)19-9-5-8-18-20(19)14-6-3-4-7-15(14)21(28)26-18/h10-12,19H,2-9H2,1H3,(H,25,29)(H,26,28)
InChIKey
UZLNTDGJEDMQGP-UHFFFAOYSA-N
Compound name
3-(3,4-difluorophenyl)-1-ethyl-1-(6-oxo-2,3,4,5,7,8,9,10-octahydro-1H-phenanthridin-1-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

401.1915 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.19878 193.7
[M+Na]+ 424.18072 198.1
[M-H]- 400.18422 196.7
[M+NH4]+ 419.22532 204.2
[M+K]+ 440.15466 192.0
[M+H-H2O]+ 384.18876 181.8
[M+HCOO]- 446.18970 206.0
[M+CH3COO]- 460.20535 230.2
[M+Na-2H]- 422.16617 193.8
[M]+ 401.19095 186.3
[M]- 401.19205 186.3
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

patents stripe