CID 3062508

Benzyl-8 beta-(chloro-5 isoindolinone-1 yl-2)-3 aza-8 bicyclo(3.2.1)octane chlorhydrate

Structural Information

Molecular Formula
C22H23ClN2O
SMILES
C1CC2CC(CC1N2CC3=CC=CC=C3)N4CC5=C(C4=O)C=CC(=C5)Cl
InChI
InChI=1S/C22H23ClN2O/c23-17-6-9-21-16(10-17)14-25(22(21)26)20-11-18-7-8-19(12-20)24(18)13-15-4-2-1-3-5-15/h1-6,9-10,18-20H,7-8,11-14H2
InChIKey
JFNKMKRWKBEPGJ-UHFFFAOYSA-N
Compound name
2-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-5-chloro-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.1499 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.15718 191.2
[M+Na]+ 389.13912 198.7
[M-H]- 365.14262 197.8
[M+NH4]+ 384.18372 207.6
[M+K]+ 405.11306 190.4
[M+H-H2O]+ 349.14716 181.9
[M+HCOO]- 411.14810 200.7
[M+CH3COO]- 425.16375 200.2
[M+Na-2H]- 387.12457 188.0
[M]+ 366.14935 189.9
[M]- 366.15045 189.9
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.