CID 156504368

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

Structural Information

Molecular Formula
C21H23ClFN3O2
SMILES
CN(C1CCCC2=C1C3=C(CCCC3)C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C21H23ClFN3O2/c1-26(21(28)24-12-9-10-16(23)15(22)11-12)18-8-4-7-17-19(18)13-5-2-3-6-14(13)20(27)25-17/h9-11,18H,2-8H2,1H3,(H,24,28)(H,25,27)
InChIKey
VSLHUJPODXYPPD-UHFFFAOYSA-N
Compound name
3-(3-chloro-4-fluorophenyl)-1-methyl-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

403.14627 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.15355 192.2
[M+Na]+ 426.13549 197.8
[M-H]- 402.13899 196.6
[M+NH4]+ 421.18009 203.8
[M+K]+ 442.10943 191.1
[M+H-H2O]+ 386.14353 182.4
[M+HCOO]- 448.14447 201.6
[M+CH3COO]- 462.16012 199.8
[M+Na-2H]- 424.12094 193.1
[M]+ 403.14572 188.2
[M]- 403.14682 188.2
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