CID 15870

1,4-bicyclo(2.2.2)octanebis(methylamine), n,n'-bis(2-chlorobenzyl)-, dihydrochloride

Structural Information

Molecular Formula
C24H30Cl2N2
SMILES
C1CC2(CCC1(CC2)CNCC3=CC=CC=C3Cl)CNCC4=CC=CC=C4Cl
InChI
InChI=1S/C24H30Cl2N2/c25-21-7-3-1-5-19(21)15-27-17-23-9-12-24(13-10-23,14-11-23)18-28-16-20-6-2-4-8-22(20)26/h1-8,27-28H,9-18H2
InChIKey
LBLYFZOUGSUOJP-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-N-[[4-[[(2-chlorophenyl)methylamino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

416.17862 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.18590 195.4
[M+Na]+ 439.16784 198.9
[M-H]- 415.17134 196.0
[M+NH4]+ 434.21244 214.1
[M+K]+ 455.14178 190.2
[M+H-H2O]+ 399.17588 186.8
[M+HCOO]- 461.17682 198.3
[M+CH3COO]- 475.19247 201.5
[M+Na-2H]- 437.15329 203.9
[M]+ 416.17807 197.9
[M]- 416.17917 197.9
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

patents stripe