CID 16781

N,n'-bis(2-chlorobenzyl)-1,4-bicyclo(2.2.2)octanediamine dihydrochloride

Structural Information

Molecular Formula
C22H26Cl2N2
SMILES
C1CC2(CCC1(CC2)NCC3=CC=CC=C3Cl)NCC4=CC=CC=C4Cl
InChI
InChI=1S/C22H26Cl2N2/c23-19-7-3-1-5-17(19)15-25-21-9-12-22(13-10-21,14-11-21)26-16-18-6-2-4-8-20(18)24/h1-8,25-26H,9-16H2
InChIKey
PVRAUXAUQHDLBK-UHFFFAOYSA-N
Compound name
1-N,4-N-bis[(2-chlorophenyl)methyl]bicyclo[2.2.2]octane-1,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.1473 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.15458 186.9
[M+Na]+ 411.13652 191.3
[M-H]- 387.14002 188.0
[M+NH4]+ 406.18112 206.8
[M+K]+ 427.11046 183.0
[M+H-H2O]+ 371.14456 178.7
[M+HCOO]- 433.14550 190.5
[M+CH3COO]- 447.16115 193.9
[M+Na-2H]- 409.12197 196.5
[M]+ 388.14675 188.9
[M]- 388.14785 188.9
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