CID 156504628

Schembl23537284

Structural Information

Molecular Formula
C22H21ClFN3O2
SMILES
CN1C2=C(C(CCC2)N(C)C(=O)NC3=CC(=C(C=C3)F)Cl)C4=CC=CC=C4C1=O
InChI
InChI=1S/C22H21ClFN3O2/c1-26-18-8-5-9-19(20(18)14-6-3-4-7-15(14)21(26)28)27(2)22(29)25-13-10-11-17(24)16(23)12-13/h3-4,6-7,10-12,19H,5,8-9H2,1-2H3,(H,25,29)
InChIKey
KLGDZXZPMCXCJR-UHFFFAOYSA-N
Compound name
3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-methyl-6-oxo-1,2,3,4-tetrahydrophenanthridin-1-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

413.13065 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.13793 196.6
[M+Na]+ 436.11987 205.0
[M-H]- 412.12337 203.3
[M+NH4]+ 431.16447 208.8
[M+K]+ 452.09381 198.6
[M+H-H2O]+ 396.12791 186.1
[M+HCOO]- 458.12885 209.9
[M+CH3COO]- 472.14450 205.7
[M+Na-2H]- 434.10532 198.4
[M]+ 413.13010 197.9
[M]- 413.13120 197.9
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