CID 40536

(e)-2-(p-chlorophenyl)-3-(dimethylaminomethyl)bicyclo(2.2.2)octane, hydrochloride

Structural Information

Molecular Formula
C17H24ClN
SMILES
CN(C)C[C@@H]1C2CCC(C1C3=CC=C(C=C3)Cl)CC2
InChI
InChI=1S/C17H24ClN/c1-19(2)11-16-12-3-5-13(6-4-12)17(16)14-7-9-15(18)10-8-14/h7-10,12-13,16-17H,3-6,11H2,1-2H3/t12?,13?,16-,17?/m1/s1
InChIKey
VWAKGSCERFKORY-NIAQTCTKSA-N
Compound name
1-[(2R)-3-(4-chlorophenyl)-2-bicyclo[2.2.2]octanyl]-N,N-dimethylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

277.15973 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.16701 166.0
[M+Na]+ 300.14895 169.7
[M-H]- 276.15245 166.5
[M+NH4]+ 295.19355 187.8
[M+K]+ 316.12289 165.1
[M+H-H2O]+ 260.15699 160.1
[M+HCOO]- 322.15793 173.8
[M+CH3COO]- 336.17358 175.2
[M+Na-2H]- 298.13440 172.8
[M]+ 277.15918 168.4
[M]- 277.16028 168.4
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.