CID 156504391

Schembl23537042

Structural Information

Molecular Formula
C22H21ClFN3O2
SMILES
CN(C1CCCCC2=C1C3=CC=CC=C3C(=O)N2)C(=O)NC4=CC(=C(C=C4)F)Cl
InChI
InChI=1S/C22H21ClFN3O2/c1-27(22(29)25-13-10-11-17(24)16(23)12-13)19-9-5-4-8-18-20(19)14-6-2-3-7-15(14)21(28)26-18/h2-3,6-7,10-12,19H,4-5,8-9H2,1H3,(H,25,29)(H,26,28)
InChIKey
XIYAWXMPHNJHKJ-UHFFFAOYSA-N
Compound name
3-(3-chloro-4-fluorophenyl)-1-methyl-1-(5-oxo-6,7,8,9,10,11-hexahydrocyclohepta[c]isoquinolin-11-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

413.13065 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.13793 194.3
[M+Na]+ 436.11987 201.7
[M-H]- 412.12337 200.9
[M+NH4]+ 431.16447 205.5
[M+K]+ 452.09381 200.1
[M+H-H2O]+ 396.12791 185.5
[M+HCOO]- 458.12885 206.7
[M+CH3COO]- 472.14450 202.8
[M+Na-2H]- 434.10532 196.6
[M]+ 413.13010 190.9
[M]- 413.13120 190.9
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

No patent data available for this compound.