CID 3068173

83130-55-6

Structural Information

Molecular Formula
C22H25BrClN3O2
SMILES
COC1=CC(=C(C=C1C(=O)NC2CC3CCC(C2)N3CC4=CC=CC=C4Cl)Br)N
InChI
InChI=1S/C22H25BrClN3O2/c1-29-21-11-20(25)18(23)10-17(21)22(28)26-14-8-15-6-7-16(9-14)27(15)12-13-4-2-3-5-19(13)24/h2-5,10-11,14-16H,6-9,12,25H2,1H3,(H,26,28)
InChIKey
WTUDPXKENHNPKD-UHFFFAOYSA-N
Compound name
4-amino-5-bromo-N-[8-[(2-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.08188 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.08916 209.3
[M+Na]+ 500.07110 217.7
[M-H]- 476.07460 218.1
[M+NH4]+ 495.11570 223.1
[M+K]+ 516.04504 203.5
[M+H-H2O]+ 460.07914 206.7
[M+HCOO]- 522.08008 219.6
[M+CH3COO]- 536.09573 218.5
[M+Na-2H]- 498.05655 207.8
[M]+ 477.08133 227.0
[M]- 477.08243 227.0
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.