CID 116112

N-(4-(benzylthiomethyl)cyclohexyl)methyl-2-chlorobenzylamine dihydrochloride

Structural Information

Molecular Formula
C22H28ClNS
SMILES
C1CC(CCC1CNCC2=CC=CC=C2Cl)CSCC3=CC=CC=C3
InChI
InChI=1S/C22H28ClNS/c23-22-9-5-4-8-21(22)15-24-14-18-10-12-20(13-11-18)17-25-16-19-6-2-1-3-7-19/h1-9,18,20,24H,10-17H2
InChIKey
RWWJZBJHPSDIPS-UHFFFAOYSA-N
Compound name
1-[4-(benzylsulfanylmethyl)cyclohexyl]-N-[(2-chlorophenyl)methyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.1631 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.17038 188.2
[M+Na]+ 396.15232 191.8
[M-H]- 372.15582 195.8
[M+NH4]+ 391.19692 201.0
[M+K]+ 412.12626 183.4
[M+H-H2O]+ 356.16036 179.5
[M+HCOO]- 418.16130 198.5
[M+CH3COO]- 432.17695 196.5
[M+Na-2H]- 394.13777 187.6
[M]+ 373.16255 187.7
[M]- 373.16365 187.7
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.