CID 3059360

76351-90-1

Structural Information

Molecular Formula
C23H25BrF3N3O2
SMILES
COC1=CC(=C(C=C1C(=O)NC2CC3CCC(C2)N3CC4=CC(=CC=C4)C(F)(F)F)Br)N
InChI
InChI=1S/C23H25BrF3N3O2/c1-32-21-11-20(28)19(24)10-18(21)22(31)29-15-8-16-5-6-17(9-15)30(16)12-13-3-2-4-14(7-13)23(25,26)27/h2-4,7,10-11,15-17H,5-6,8-9,12,28H2,1H3,(H,29,31)
InChIKey
IFZSTBCHFSTXSA-UHFFFAOYSA-N
Compound name
4-amino-5-bromo-2-methoxy-N-[8-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.10822 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.11550 221.4
[M+Na]+ 534.09744 228.8
[M-H]- 510.10094 226.5
[M+NH4]+ 529.14204 232.8
[M+K]+ 550.07138 215.2
[M+H-H2O]+ 494.10548 216.0
[M+HCOO]- 556.10642 231.0
[M+CH3COO]- 570.12207 241.6
[M+Na-2H]- 532.08289 218.7
[M]+ 511.10767 233.5
[M]- 511.10877 233.5
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

No patent data available for this compound.