CID 156504531

3-(3-chloro-4-fluoro-phenyl)-1-methyl-1-(6-oxo-2,3,4,5-tetrahydro-1h-phenanthridin-1-yl)urea

Structural Information

Molecular Formula
C21H19ClFN3O2
SMILES
CN(C1CCCC2=C1C3=CC=CC=C3C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C21H19ClFN3O2/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/h2-3,5-6,9-11,18H,4,7-8H2,1H3,(H,24,28)(H,25,27)
InChIKey
SNCAKWRQRPQPSY-UHFFFAOYSA-N
Compound name
3-(3-chloro-4-fluorophenyl)-1-methyl-1-(6-oxo-2,3,4,5-tetrahydro-1H-phenanthridin-1-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

399.115 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.12228 190.6
[M+Na]+ 422.10422 198.2
[M-H]- 398.10772 195.8
[M+NH4]+ 417.14882 202.4
[M+K]+ 438.07816 191.2
[M+H-H2O]+ 382.11226 180.6
[M+HCOO]- 444.11320 202.8
[M+CH3COO]- 458.12885 199.2
[M+Na-2H]- 420.08967 193.4
[M]+ 399.11445 189.5
[M]- 399.11555 189.5
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