CID 156504467

Schembl23537118

Structural Information

Molecular Formula
C22H21ClFN3O2
SMILES
CN(C1CCCC2=C1C3=CC=CC=C3C(=N2)OC)C(=O)NC4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C22H21ClFN3O2/c1-27(22(28)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(26-18)29-2/h3-4,6-7,10-12,19H,5,8-9H2,1-2H3,(H,25,28)
InChIKey
KNVCGSMEEFVXNG-UHFFFAOYSA-N
Compound name
3-(3-chloro-4-fluorophenyl)-1-(6-methoxy-1,2,3,4-tetrahydrophenanthridin-1-yl)-1-methylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

413.13065 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.13793 196.3
[M+Na]+ 436.11987 203.5
[M-H]- 412.12337 202.6
[M+NH4]+ 431.16447 208.2
[M+K]+ 452.09381 197.6
[M+H-H2O]+ 396.12791 185.5
[M+HCOO]- 458.12885 209.4
[M+CH3COO]- 472.14450 205.0
[M+Na-2H]- 434.10532 198.9
[M]+ 413.13010 197.8
[M]- 413.13120 197.8
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