CID 102052

N,n'-bis(2-methylthiobenzyl)-1,4-cyclohexanebis(methylamine) dihydrochloride

Structural Information

Molecular Formula
C24H34N2S2
SMILES
CSC1=CC=CC=C1CNCC2CCC(CC2)CNCC3=CC=CC=C3SC
InChI
InChI=1S/C24H34N2S2/c1-27-23-9-5-3-7-21(23)17-25-15-19-11-13-20(14-12-19)16-26-18-22-8-4-6-10-24(22)28-2/h3-10,19-20,25-26H,11-18H2,1-2H3
InChIKey
GMTLQJREILBUJY-UHFFFAOYSA-N
Compound name
N-[(2-methylsulfanylphenyl)methyl]-1-[4-[[(2-methylsulfanylphenyl)methylamino]methyl]cyclohexyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.21634 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.22362 193.9
[M+Na]+ 437.20556 196.1
[M-H]- 413.20906 200.7
[M+NH4]+ 432.25016 204.3
[M+K]+ 453.17950 187.3
[M+H-H2O]+ 397.21360 184.4
[M+HCOO]- 459.21454 203.6
[M+CH3COO]- 473.23019 229.3
[M+Na-2H]- 435.19101 192.3
[M]+ 414.21579 192.5
[M]- 414.21689 192.5
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