CID 156504367

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

Structural Information

Molecular Formula
C22H25ClFN3O2
SMILES
CCN(C1CCCC2=C1C3=C(CCCC3)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C22H25ClFN3O2/c1-2-27(22(29)25-13-10-11-17(24)16(23)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
JEAMGCQDRKRWRI-UHFFFAOYSA-N
Compound name
3-(3-chloro-4-fluorophenyl)-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

417.16193 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.16921 196.7
[M+Na]+ 440.15115 201.8
[M-H]- 416.15465 200.8
[M+NH4]+ 435.19575 207.6
[M+K]+ 456.12509 194.9
[M+H-H2O]+ 400.15919 186.6
[M+HCOO]- 462.16013 205.7
[M+CH3COO]- 476.17578 203.8
[M+Na-2H]- 438.13660 197.0
[M]+ 417.16138 193.0
[M]- 417.16248 193.0
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