CID 116114

N-[[4-[[(phenylmethyl)thio]methyl]cyclohexyl]methyl]benzenemethanamine

Structural Information

Molecular Formula
C22H29NS
SMILES
C1CC(CCC1CNCC2=CC=CC=C2)CSCC3=CC=CC=C3
InChI
InChI=1S/C22H29NS/c1-3-7-19(8-4-1)15-23-16-20-11-13-22(14-12-20)18-24-17-21-9-5-2-6-10-21/h1-10,20,22-23H,11-18H2
InChIKey
FGQQXKVLDOVIBD-UHFFFAOYSA-N
Compound name
N-benzyl-1-[4-(benzylsulfanylmethyl)cyclohexyl]methanamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

339.20206 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.20934 180.7
[M+Na]+ 362.19128 182.6
[M-H]- 338.19478 188.1
[M+NH4]+ 357.23588 193.6
[M+K]+ 378.16522 175.8
[M+H-H2O]+ 322.19932 171.2
[M+HCOO]- 384.20026 195.5
[M+CH3COO]- 398.21591 189.1
[M+Na-2H]- 360.17673 181.3
[M]+ 339.20151 177.5
[M]- 339.20261 177.5
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

No patent data available for this compound.