CID 23458

Trans-o-chlorobenzyl(4-(o-chlorobenzylaminomethyl)cyclohexylmethyl)dimethylammonium iodide

Structural Information

Molecular Formula
C24H33Cl2N2
SMILES
C[N+](C)(CC1CCC(CC1)CNCC2=CC=CC=C2Cl)CC3=CC=CC=C3Cl
InChI
InChI=1S/C24H33Cl2N2/c1-28(2,18-22-8-4-6-10-24(22)26)17-20-13-11-19(12-14-20)15-27-16-21-7-3-5-9-23(21)25/h3-10,19-20,27H,11-18H2,1-2H3/q+1
InChIKey
BOFRRUMYUOCHNB-UHFFFAOYSA-N
Compound name
(2-chlorophenyl)methyl-[[4-[[(2-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.2021 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.20938 205.9
[M+Na]+ 442.19132 208.7
[M-H]- 418.19482 213.7
[M+NH4]+ 437.23592 216.9
[M+K]+ 458.16526 195.4
[M+H-H2O]+ 402.19936 199.4
[M+HCOO]- 464.20030 215.3
[M+CH3COO]- 478.21595 225.7
[M+Na-2H]- 440.17677 208.1
[M]+ 419.20155 204.8
[M]- 419.20265 204.8
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.