CID 9886801

Phenyl (2s,3s)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

Structural Information

Molecular Formula
C21H22ClNO2
SMILES
CN1C2CCC1[C@H]([C@H](C2)C3=CC=C(C=C3)Cl)C(=O)OC4=CC=CC=C4
InChI
InChI=1S/C21H22ClNO2/c1-23-16-11-12-19(23)20(21(24)25-17-5-3-2-4-6-17)18(13-16)14-7-9-15(22)10-8-14/h2-10,16,18-20H,11-13H2,1H3/t16?,18-,19?,20+/m1/s1
InChIKey
AAEKULYONKUBOZ-MLFFRYNPSA-N
Compound name
phenyl (2S,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

10
Patents

355.1339 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.14118 183.4
[M+Na]+ 378.12312 198.0
[M+NH4]+ 373.16772 192.9
[M+K]+ 394.09706 190.5
[M-H]- 354.12662 188.8
[M+Na-2H]- 376.10857 189.7
[M]+ 355.13335 187.4
[M]- 355.13445 187.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe